3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

C25H25N7O3 — CID 155286729

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H25N7O3/c1-2-7-20(33)31-15-6-4-8-18(31)24-30-21(22(23(26)34)32(24)27)16-10-12-17(13-11-16)25(35)29-19-9-3-5-14-28-19/h3,5,9-14,18H,4,6,8,15,27H2,1H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1
InChIKeyBBDPYOGJKVWVHO-SFHVURJKSA-N
MW471.52 g/mol
LogP2.09
Rot. Bonds5

About 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 155286729) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID155286729
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H25N7O3/c1-2-7-20(33)31-15-6-4-8-18(31)24-30-21(22(23(26)34)32(24)27)16-10-12-17(13-11-16)25(35)29-19-9-3-5-14-28-19/h3,5,9-14,18H,4,6,8,15,27H2,1H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1
InChIKeyBBDPYOGJKVWVHO-SFHVURJKSA-N
XLogP2.09
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 155286729) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is BBDPYOGJKVWVHO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-2-7-20(33)31-15-6-4-8-18(31)24-30-21(22(23(26)34)32(24)27)16-10-12-17(13-11-16)25(35)29-19-9-3-5-14-28-19/h3,5,9-14,18H,4,6,8,15,27H2,1H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).