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

C29H27N9 — CID 171493935

IUPAC5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cncc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)CC2)c1
InChIInChI=1S/C29H27N9/c30-16-21-15-23(18-32-17-21)35-22-9-13-37(14-10-22)19-20-5-7-24(8-6-20)38-28(25-3-1-11-33-27(25)31)36-26-4-2-12-34-29(26)38/h1-8,11-12,15,17-18,22,35H,9-10,13-14,19H2,(H2,31,33)
InChIKeyNHSLSDIBPRICOK-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.41
Rot. Bonds6

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

5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 171493935) has the molecular formula C29H27N9 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID171493935
Molecular FormulaC29H27N9
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cncc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)CC2)c1
InChIInChI=1S/C29H27N9/c30-16-21-15-23(18-32-17-21)35-22-9-13-37(14-10-22)19-20-5-7-24(8-6-20)38-28(25-3-1-11-33-27(25)31)36-26-4-2-12-34-29(26)38/h1-8,11-12,15,17-18,22,35H,9-10,13-14,19H2,(H2,31,33)
InChIKeyNHSLSDIBPRICOK-UHFFFAOYSA-N
XLogP4.41
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile
CID 177316984
3-[3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171069116
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494026
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495693
6-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile
CID 171494097
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494524
2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile
CID 171494176
4-[4-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
CID 171494877
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494871
4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171495389
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494049
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171599190

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile (CID 171493935) is 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile is N#Cc1cncc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)CC2)c1.
What is the InChIKey of 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is NHSLSDIBPRICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9/c30-16-21-15-23(18-32-17-21)35-22-9-13-37(14-10-22)19-20-5-7-24(8-6-20)38-28(25-3-1-11-33-27(25)31)36-26-4-2-12-34-29(26)38/h1-8,11-12,15,17-18,22,35H,9-10,13-14,19H2,(H2,31,33).
What are the key properties of 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 501.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 171493935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).