3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C25H25N7O4 — CID 155307428

IUPAC3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H25N7O4/c1-3-5-20(33)31-13-4-6-18(31)24-30-21(22(23(26)34)32(24)27)15-7-9-16(10-8-15)25(35)29-19-14-17(36-2)11-12-28-19/h7-12,14,18H,4,6,13,27H2,1-2H3,(H2,26,34)(H,28,29,35)
InChIKeyUACRKLPDDAQVNH-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.71
Rot. Bonds6

About 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155307428) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155307428
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H25N7O4/c1-3-5-20(33)31-13-4-6-18(31)24-30-21(22(23(26)34)32(24)27)15-7-9-16(10-8-15)25(35)29-19-14-17(36-2)11-12-28-19/h7-12,14,18H,4,6,13,27H2,1-2H3,(H2,26,34)(H,28,29,35)
InChIKeyUACRKLPDDAQVNH-UHFFFAOYSA-N
XLogP1.71
TPSA158.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307273
(2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 175075490
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307300
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466
3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 175078408
3-amino-2-(1-prop-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307673
tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155307510
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
CID 155286825
3-amino-2-(1-prop-1-ynylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175077414
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155307428) is 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is UACRKLPDDAQVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-3-5-20(33)31-13-4-6-18(31)24-30-21(22(23(26)34)32(24)27)15-7-9-16(10-8-15)25(35)29-19-14-17(36-2)11-12-28-19/h7-12,14,18H,4,6,13,27H2,1-2H3,(H2,26,34)(H,28,29,35).
What are the key properties of 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).