4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile

C23H27N9 — CID 178082234

IUPAC4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1N[C@H]1CCNC1
InChIInChI=1S/C23H27N9/c24-10-16-1-2-19(9-22(16)30-20-3-6-26-14-20)31-23-27-11-17(12-28-23)18-13-29-32(15-18)21-4-7-25-8-5-21/h1-2,9,11-13,15,20-21,25-26,30H,3-8,14H2,(H,27,28,31)/t20-/m0/s1
InChIKeyKOQLXWYXJZXGSW-FQEVSTJZSA-N
MW429.53 g/mol
LogP2.65
Rot. Bonds6

About 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile

4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 178082234) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile
PubChem CID178082234
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1N[C@H]1CCNC1
InChIInChI=1S/C23H27N9/c24-10-16-1-2-19(9-22(16)30-20-3-6-26-14-20)31-23-27-11-17(12-28-23)18-13-29-32(15-18)21-4-7-25-8-5-21/h1-2,9,11-13,15,20-21,25-26,30H,3-8,14H2,(H,27,28,31)/t20-/m0/s1
InChIKeyKOQLXWYXJZXGSW-FQEVSTJZSA-N
XLogP2.65
TPSA115.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 178082294
4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile
CID 178082315
tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
CID 178082297
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178
5-(1-cyclohexylpyrazol-4-yl)-2-[3-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine
CID 144886075
2-(1-cyclopentylpyrazol-4-yl)-4-fluorobenzonitrile
CID 172989778
2-(azepan-4-ylamino)-4-methylbenzonitrile
CID 107173825
5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile
CID 177373654
4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 142467077
N-cycloheptyl-1-piperidin-4-ylpyrazol-4-amine
CID 82932629
4-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 58254788
5-[[4-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151835597

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile (CID 178082234) is 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1N[C@H]1CCNC1.
What is the InChIKey of 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is KOQLXWYXJZXGSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N9/c24-10-16-1-2-19(9-22(16)30-20-3-6-26-14-20)31-23-27-11-17(12-28-23)18-13-29-32(15-18)21-4-7-25-8-5-21/h1-2,9,11-13,15,20-21,25-26,30H,3-8,14H2,(H,27,28,31)/t20-/m0/s1.
What are the key properties of 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 429.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 178082234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).