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PRT062607 hydrochloride

CAT: 0127-BUP07820-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07820-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1370261-97-4
Synonyms
PRT062607 (P505-15, BIIB057) HCl, P505-15 Hydrochloride
Purity
=95%
Smiles
Cl.N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1

Chemical Information

PRT062607 Hydrochloride
CAS Number1370261-97-4
PubChem CID56948527
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
Molecular FormulaC19H24ClN9O
Molecular Weight429.9
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity544
SMILES
C1CC[C@H]([C@H](C1)N)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.Cl
InChI
InChI=1S/C19H23N9O.ClH/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H/t15-,16+;/m0./s1
InChIKey
RMNLLPXCNDZJMJ-IDVLALEDSA-N
Chemical Structure
2D Structure
2D structure of PRT062607 Hydrochloride
CAS: 1370261-97-4
CID: 56948527
Formula: C19H24ClN9O
MW: 429.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass429.1792341
Monoisotopic Mass429.1792341
Topological Polar Surface Area150 Ų
Heavy Atom Count30
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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