4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C32H28N14 — CID 171494217

IUPAC4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#CCn1ncc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)n1
InChIInChI=1S/C32H28N14/c33-12-17-45-38-19-27(43-45)25-7-8-26-32(40-25)46(31(41-26)24-2-1-13-37-30(24)35)23-5-3-21(4-6-23)20-44-15-10-22(11-16-44)39-28-9-14-36-29(18-34)42-28/h1-9,13-14,19,22H,10-11,15-17,20H2,(H2,35,37)(H,36,39,42)
InChIKeyCNGFGDZTFBGUMN-UHFFFAOYSA-N
MW608.67 g/mol
LogP3.58
Rot. Bonds8

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494217) has the molecular formula C32H28N14 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID171494217
Molecular FormulaC32H28N14
Molecular Weight608.67 g/mol
Exact Mass608.26
IUPAC Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#CCn1ncc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)n1
InChIInChI=1S/C32H28N14/c33-12-17-45-38-19-27(43-45)25-7-8-26-32(40-25)46(31(41-26)24-2-1-13-37-30(24)35)23-5-3-21(4-6-23)20-44-15-10-22(11-16-44)39-28-9-14-36-29(18-34)42-28/h1-9,13-14,19,22H,10-11,15-17,20H2,(H2,35,37)(H,36,39,42)
InChIKeyCNGFGDZTFBGUMN-UHFFFAOYSA-N
XLogP3.58
TPSA188.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494217) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#CCn1ncc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)n1.
What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is CNGFGDZTFBGUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N14/c33-12-17-45-38-19-27(43-45)25-7-8-26-32(40-25)46(31(41-26)24-2-1-13-37-30(24)35)23-5-3-21(4-6-23)20-44-15-10-22(11-16-44)39-28-9-14-36-29(18-34)42-28/h1-9,13-14,19,22H,10-11,15-17,20H2,(H2,35,37)(H,36,39,42).
What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 608.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(cyanomethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).