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

C31H30N8 — CID 171625759

IUPAC[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
SMILESN#CNC1CCCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H30N8/c32-21-35-24-9-4-5-18-38(20-24)19-22-11-13-25(14-12-22)39-30(26-10-6-17-34-29(26)33)37-28-16-15-27(36-31(28)39)23-7-2-1-3-8-23/h1-3,6-8,10-17,24,35H,4-5,9,18-20H2,(H2,33,34)
InChIKeyLHKLLHRXWHBDCD-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.16
Rot. Bonds6

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

[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide (PubChem CID 171625759) has the molecular formula C31H30N8 and a molecular weight of 514.64 g/mol. Its IUPAC name is [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide.

Molecular Properties

Compound Name[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
PubChem CID171625759
Molecular FormulaC31H30N8
Molecular Weight514.64 g/mol
Exact Mass514.26
IUPAC Name[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
SMILESN#CNC1CCCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H30N8/c32-21-35-24-9-4-5-18-38(20-24)19-22-11-13-25(14-12-22)39-30(26-10-6-17-34-29(26)33)37-28-16-15-27(36-31(28)39)23-7-2-1-3-8-23/h1-3,6-8,10-17,24,35H,4-5,9,18-20H2,(H2,33,34)
InChIKeyLHKLLHRXWHBDCD-UHFFFAOYSA-N
XLogP5.16
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[(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
[1-[[4-[5-[3-[6-amino-5-[3-[4-[[(3S)-4-cyano-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
CID 171625772
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide
CID 171563275
4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
CID 171625663
3-[3-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 171068988
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide
CID 171103411
3-[3-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495429
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
ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171103491
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?
The IUPAC name of [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide (CID 171625759) is [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide.
What is the SMILES notation for [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?
The canonical SMILES for [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide is N#CNC1CCCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1.
What is the InChIKey of [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?
The InChIKey is LHKLLHRXWHBDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8/c32-21-35-24-9-4-5-18-38(20-24)19-22-11-13-25(14-12-22)39-30(26-10-6-17-34-29(26)33)37-28-16-15-27(36-31(28)39)23-7-2-1-3-8-23/h1-3,6-8,10-17,24,35H,4-5,9,18-20H2,(H2,33,34).
What are the key properties of [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide?
[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide has a molecular weight of 514.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide is sourced from PubChem (CID 171625759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).