(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C38H44N8O4 — CID 133081582

IUPAC(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCc1cc(-n2c(=O)n([C@@H]3CCCN(C(=O)/C(C#N)=C\C(C)(C)N4CCN(C5COC5)CC4)C3)c3ccnc(N)c32)ccc1Oc1ccccc1
InChIInChI=1S/C38H44N8O4/c1-26-20-28(11-12-33(26)50-31-9-5-4-6-10-31)46-34-32(13-14-41-35(34)40)45(37(46)48)29-8-7-15-43(23-29)36(47)27(22-39)21-38(2,3)44-18-16-42(17-19-44)30-24-49-25-30/h4-6,9-14,20-21,29-30H,7-8,15-19,23-25H2,1-3H3,(H2,40,41)/b27-21-/t29-/m1/s1
InChIKeyQBISCGBUZYNMCZ-UXSGUKRJSA-N
MW676.82 g/mol
LogP4.28
Rot. Bonds8

About (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 133081582) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID133081582
Molecular FormulaC38H44N8O4
Molecular Weight676.82 g/mol
Exact Mass676.35
IUPAC Name(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCc1cc(-n2c(=O)n([C@@H]3CCCN(C(=O)/C(C#N)=C\C(C)(C)N4CCN(C5COC5)CC4)C3)c3ccnc(N)c32)ccc1Oc1ccccc1
InChIInChI=1S/C38H44N8O4/c1-26-20-28(11-12-33(26)50-31-9-5-4-6-10-31)46-34-32(13-14-41-35(34)40)45(37(46)48)29-8-7-15-43(23-29)36(47)27(22-39)21-38(2,3)44-18-16-42(17-19-44)30-24-49-25-30/h4-6,9-14,20-21,29-30H,7-8,15-19,23-25H2,1-3H3,(H2,40,41)/b27-21-/t29-/m1/s1
InChIKeyQBISCGBUZYNMCZ-UXSGUKRJSA-N
XLogP4.28
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile with MolForge

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Related Compounds

2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile
CID 134586684
2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
CID 134586658
2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile
CID 140876731
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
CID 122511800
(Z)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pent-2-enenitrile
CID 122511524
2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile
CID 175559202
4-amino-3-(3-methyl-4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 171749481
(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 73388819
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile
CID 122511504
(Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 122511911
2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile
CID 122512044
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
CID 122511505

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 133081582) is (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is Cc1cc(-n2c(=O)n([C@@H]3CCCN(C(=O)/C(C#N)=C\C(C)(C)N4CCN(C5COC5)CC4)C3)c3ccnc(N)c32)ccc1Oc1ccccc1.
What is the InChIKey of (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is QBISCGBUZYNMCZ-UXSGUKRJSA-N. The full InChI is InChI=1S/C38H44N8O4/c1-26-20-28(11-12-33(26)50-31-9-5-4-6-10-31)46-34-32(13-14-41-35(34)40)45(37(46)48)29-8-7-15-43(23-29)36(47)27(22-39)21-38(2,3)44-18-16-42(17-19-44)30-24-49-25-30/h4-6,9-14,20-21,29-30H,7-8,15-19,23-25H2,1-3H3,(H2,40,41)/b27-21-/t29-/m1/s1.
What are the key properties of (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 676.82 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 133081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).