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UNC 4203

CAT: 0926-BU167832-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BU167832-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1818234-19-3
MDL Number
MFCD31735120
Smiles
CCC[C@@H] (C) NC1=NC=C2C (=CN (C2=N1) C3CCC (CC3) O) C4=CC=C (C=C4) CN5CCCN (CC5) C
Molecular Formula
C30H44N6O
Molecular Weight
504.71 g/mol
Controlled
No

Chemical Information

4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CAS Number1818234-19-3
PubChem CID118443595
IUPAC Name4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
Molecular FormulaC30H44N6O
Molecular Weight504.7
XLogP4.8
Topological Polar Surface Area69.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity679
SMILES
CCC[C@H](C)NC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O)C4=CC=C(C=C4)CN5CCCN(CC5)C
InChI
InChI=1S/C30H44N6O/c1-4-6-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-11-13-26(37)14-12-25)24-9-7-23(8-10-24)20-35-16-5-15-34(3)17-18-35/h7-10,19,21-22,25-26,37H,4-6,11-18,20H2,1-3H3,(H,31,32,33)/t22-,25?,26?/m0/s1
InChIKey
HYUGTGGDEAGXJP-OIEGUCRUSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CAS: 1818234-19-3
CID: 118443595
Formula: C30H44N6O
MW: 504.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.7
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass504.35766005
Monoisotopic Mass504.35766005
Topological Polar Surface Area69.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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