3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile

C36H32N8 — CID 177316984

IUPAC3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c1
InChIInChI=1S/C36H32N8/c37-23-26-6-4-9-29(22-26)40-28-17-20-43(21-18-28)24-25-11-13-30(14-12-25)44-35(31-10-5-19-39-34(31)38)42-33-16-15-32(41-36(33)44)27-7-2-1-3-8-27/h1-16,19,22,28,40H,17-18,20-21,24H2,(H2,38,39)
InChIKeyBKYDPZWPJXEXEN-UHFFFAOYSA-N
MW576.71 g/mol
LogP6.68
Rot. Bonds7

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

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 177316984) has the molecular formula C36H32N8 and a molecular weight of 576.71 g/mol. Its IUPAC name is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile
PubChem CID177316984
Molecular FormulaC36H32N8
Molecular Weight576.71 g/mol
Exact Mass576.27
IUPAC Name3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c1
InChIInChI=1S/C36H32N8/c37-23-26-6-4-9-29(22-26)40-28-17-20-43(21-18-28)24-25-11-13-30(14-12-25)44-35(31-10-5-19-39-34(31)38)42-33-16-15-32(41-36(33)44)27-7-2-1-3-8-27/h1-16,19,22,28,40H,17-18,20-21,24H2,(H2,38,39)
InChIKeyBKYDPZWPJXEXEN-UHFFFAOYSA-N
XLogP6.68
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde
CID 171103134
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-methoxybenzaldehyde
CID 171103472
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
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
[(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide
CID 171625650
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171496405
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-cyanopyrimidine-4-carboxamide
CID 171494894
[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
CID 171625759
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171599510
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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 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) is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile is N#Cc1cccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c1.
What is the InChIKey of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is BKYDPZWPJXEXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8/c37-23-26-6-4-9-29(22-26)40-28-17-20-43(21-18-28)24-25-11-13-30(14-12-25)44-35(31-10-5-19-39-34(31)38)42-33-16-15-32(41-36(33)44)27-7-2-1-3-8-27/h1-16,19,22,28,40H,17-18,20-21,24H2,(H2,38,39).
What are the key properties of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile?
3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 576.71 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 177316984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).