1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine

C31H35N7 — CID 171103128

IUPAC1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine
SMILESCNC1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C5=CCCC=C5)nc43)cc2)CC1
InChIInChI=1S/C31H35N7/c1-33-24-9-6-19-37(20-17-24)21-22-11-13-25(14-12-22)38-30(26-10-5-18-34-29(26)32)36-28-16-15-27(35-31(28)38)23-7-3-2-4-8-23/h3,5,7-8,10-16,18,24,33H,2,4,6,9,17,19-21H2,1H3,(H2,32,34)
InChIKeyYTSUMAAMJINIFD-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.37
Rot. Bonds6

About 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine

1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine (PubChem CID 171103128) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine.

Molecular Properties

Compound Name1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine
PubChem CID171103128
Molecular FormulaC31H35N7
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC Name1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine
SMILESCNC1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C5=CCCC=C5)nc43)cc2)CC1
InChIInChI=1S/C31H35N7/c1-33-24-9-6-19-37(20-17-24)21-22-11-13-25(14-12-22)38-30(26-10-5-18-34-29(26)32)36-28-16-15-27(35-31(28)38)23-7-3-2-4-8-23/h3,5,7-8,10-16,18,24,33H,2,4,6,9,17,19-21H2,1H3,(H2,32,34)
InChIKeyYTSUMAAMJINIFD-UHFFFAOYSA-N
XLogP5.37
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione
CID 171068733
3-[5-cyclohexa-1,5-dien-1-yl-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068847
3-[5-cyclohexa-1,5-dien-1-yl-3-(4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171069015
1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one
CID 171563304
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
CID 171103401
1-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2,3-dihydropyridin-6-one
CID 171563522
3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495198
3-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563228
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-[5-cyclohexyl-3-[4-[[4-(ethenylamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563366
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495777
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine?
The IUPAC name of 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine (CID 171103128) is 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine.
What is the SMILES notation for 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine?
The canonical SMILES for 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine is CNC1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C5=CCCC=C5)nc43)cc2)CC1.
What is the InChIKey of 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine?
The InChIKey is YTSUMAAMJINIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7/c1-33-24-9-6-19-37(20-17-24)21-22-11-13-25(14-12-22)38-30(26-10-5-18-34-29(26)32)36-28-16-15-27(35-31(28)38)23-7-3-2-4-8-23/h3,5,7-8,10-16,18,24,33H,2,4,6,9,17,19-21H2,1H3,(H2,32,34).
What are the key properties of 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine?
1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine has a molecular weight of 505.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-N-methylazepan-4-amine is sourced from PubChem (CID 171103128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).