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

C34H31FN11O+ — CID 177316730

IUPAC4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCO[n+]1cccc(-c2nc3ccc(-c4ccc(F)cn4)nc3n2-c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)c1N
InChIInChI=1S/C34H30FN11O/c1-47-45-16-2-3-26(32(45)37)33-42-29-11-10-28(27-9-6-23(35)20-39-27)41-34(29)46(33)25-7-4-22(5-8-25)21-44-17-13-24(14-18-44)40-30-12-15-38-31(19-36)43-30/h2-12,15-16,20,24,37H,13-14,17-18,21H2,1H3,(H,38,40,43)/p+1
InChIKeyIUXUKEWMNHHHAP-UHFFFAOYSA-O
MW628.70 g/mol
LogP3.95
Rot. Bonds8

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

4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177316730) has the molecular formula C34H31FN11O+ and a molecular weight of 628.70 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)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-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177316730
Molecular FormulaC34H31FN11O+
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCO[n+]1cccc(-c2nc3ccc(-c4ccc(F)cn4)nc3n2-c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)c1N
InChIInChI=1S/C34H30FN11O/c1-47-45-16-2-3-26(32(45)37)33-42-29-11-10-28(27-9-6-23(35)20-39-27)41-34(29)46(33)25-7-4-22(5-8-25)21-44-17-13-24(14-18-44)40-30-12-15-38-31(19-36)43-30/h2-12,15-16,20,24,37H,13-14,17-18,21H2,1H3,(H,38,40,43)/p+1
InChIKeyIUXUKEWMNHHHAP-UHFFFAOYSA-O
XLogP3.95
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile 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

Abemaciclib
CID 46220502
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057
(2,4-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744104
(2,5-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744105

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)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-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177316730) is 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)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-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)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-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is CO[n+]1cccc(-c2nc3ccc(-c4ccc(F)cn4)nc3n2-c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)c1N.
What is the InChIKey of 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is IUXUKEWMNHHHAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H30FN11O/c1-47-45-16-2-3-26(32(45)37)33-42-29-11-10-28(27-9-6-23(35)20-39-27)41-34(29)46(33)25-7-4-22(5-8-25)21-44-17-13-24(14-18-44)40-30-12-15-38-31(19-36)43-30/h2-12,15-16,20,24,37H,13-14,17-18,21H2,1H3,(H,38,40,43)/p+1.
What are the key properties of 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 628.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[2-(2-amino-1-methoxypyridin-1-ium-3-yl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).