bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride

C34H39ClN14 — CID 158961346

IUPACbis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
SMILESCl.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/2C17H19N7.ClH/c2*18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15;/h2*6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22);1H/t2*14-;/m11./s1
InChIKeyJNQRBPXHHNLBLU-XZPBZCASSA-N
MW679.24 g/mol
LogP6.52
Rot. Bonds8

About bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride

bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride (PubChem CID 158961346) has the molecular formula C34H39ClN14 and a molecular weight of 679.24 g/mol. Its IUPAC name is bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride.

Molecular Properties

Compound Namebis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
PubChem CID158961346
Molecular FormulaC34H39ClN14
Molecular Weight679.24 g/mol
Exact Mass678.32
IUPAC Namebis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
SMILESCl.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/2C17H19N7.ClH/c2*18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15;/h2*6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22);1H/t2*14-;/m11./s1
InChIKeyJNQRBPXHHNLBLU-XZPBZCASSA-N
XLogP6.52
TPSA218.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.24
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
CID 136968727
3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427575
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile
CID 138749939
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
CID 158779191
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774

Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The IUPAC name of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride (CID 158961346) is bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride.
What is the SMILES notation for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The canonical SMILES for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride is Cl.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.
What is the InChIKey of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The InChIKey is JNQRBPXHHNLBLU-XZPBZCASSA-N. The full InChI is InChI=1S/2C17H19N7.ClH/c2*18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15;/h2*6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22);1H/t2*14-;/m11./s1.
What are the key properties of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride has a molecular weight of 679.24 g/mol, XLogP of 6.52, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride is sourced from PubChem (CID 158961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).