3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C26H27N7O3 — CID 155286826

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H27N7O3/c1-3-6-21(34)32-14-5-4-7-19(32)25-31-22(23(24(27)35)33(25)28)17-9-11-18(12-10-17)26(36)30-20-13-8-16(2)15-29-20/h8-13,15,19H,4-5,7,14,28H2,1-2H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyCXYCJOGQWPKILL-IBGZPJMESA-N
MW485.55 g/mol
LogP2.40
Rot. Bonds5

About 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286826) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286826
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H27N7O3/c1-3-6-21(34)32-14-5-4-7-19(32)25-31-22(23(24(27)35)33(25)28)17-9-11-18(12-10-17)26(36)30-20-13-8-16(2)15-29-20/h8-13,15,19H,4-5,7,14,28H2,1-2H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyCXYCJOGQWPKILL-IBGZPJMESA-N
XLogP2.40
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.40
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-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286826) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is CXYCJOGQWPKILL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O3/c1-3-6-21(34)32-14-5-4-7-19(32)25-31-22(23(24(27)35)33(25)28)17-9-11-18(12-10-17)26(36)30-20-13-8-16(2)15-29-20/h8-13,15,19H,4-5,7,14,28H2,1-2H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 2.40, 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-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).