3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide

C27H31N7O3 — CID 155307277

About 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide

3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide (PubChem CID 155307277) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
• PubChem CID: 155307277
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
• SMILES: C=CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c(C(N)=O)n1N
• InChI: InChI=1S/C27H31N7O3/c1-4-22(35)33-14-6-5-7-20(33)26-32-23(24(25(28)36)34(26)29)17-8-10-18(11-9-17)27(37)31-21-15-19(16(2)3)12-13-30-21/h4,8-13,15-16,20H,1,5-7,14,29H2,2-3H3,(H2,28,36)(H,30,31,37)
• InChIKey: OZEAFTQATIOIKV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?

The IUPAC name of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide (CID 155307277) is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide.

What is the SMILES notation for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?

The canonical SMILES for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide is C=CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c(C(N)=O)n1N.

What is the InChIKey of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?

The InChIKey is OZEAFTQATIOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-4-22(35)33-14-6-5-7-20(33)26-32-23(24(25(28)36)34(26)29)17-8-10-18(11-9-17)27(37)31-21-15-19(16(2)3)12-13-30-21/h4,8-13,15-16,20H,1,5-7,14,29H2,2-3H3,(H2,28,36)(H,30,31,37).

What are the key properties of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?

3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 155307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).