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A 419259 Trihydrochloride

CAT: 0572-TRC-A101040-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A101040-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1435934-25-0
Synonyms
7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Hydrochloride; A-419259 Trihydrochloride
Hazard Statement
No Data Available
Smiles
CN1CCN(CC1)[C@H]2CC[C@@H](CC2)N3C=C(C4=CC=C(C=C4)OC5=CC=CC=C5)C6=C(N)N=CN=C63.Cl.Cl.Cl
Molecular Formula
C29H34N6O•3HCl
Molecular Weight
592
InChI
InChI=1S/C29H34N6O.3ClH/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;;;/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);3*1H/t22-,23-;;;
Additionnal Information
IUPAC name: 7-((1r,4r)-4-(4-methylpiperazin-1-yl)cyclohexyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride
Shipping Conditions
Room Temperature

Chemical Information

A 419259 trihydrochloride
CAS Number1435934-25-0
PubChem CID76848881
IUPAC Name7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;trihydrochloride
Molecular FormulaC29H37Cl3N6O
Molecular Weight592.0
Topological Polar Surface Area72.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity679
SMILES
CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6.Cl.Cl.Cl
InChI
InChI=1S/C29H34N6O.3ClH/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;;;/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);3*1H
InChIKey
ALRMEQIQFCUAMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 419259 trihydrochloride
CAS: 1435934-25-0
CID: 76848881
Formula: C29H37Cl3N6O
MW: 592.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass590.209443
Monoisotopic Mass590.209443
Topological Polar Surface Area72.4 Ų
Heavy Atom Count39
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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