3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

C25H27N7O3 — CID 155307553

IUPAC3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC(Cc2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c(C(N)=O)n2N)CC1
InChIInChI=1S/C25H27N7O3/c1-2-21(33)31-13-10-16(11-14-31)15-20-30-22(23(24(26)34)32(20)27)17-6-8-18(9-7-17)25(35)29-19-5-3-4-12-28-19/h2-9,12,16H,1,10-11,13-15,27H2,(H2,26,34)(H,28,29,35)
InChIKeyIVKOTDQZUPICDD-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.98
Rot. Bonds7

About 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 155307553) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID155307553
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC(Cc2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c(C(N)=O)n2N)CC1
InChIInChI=1S/C25H27N7O3/c1-2-21(33)31-13-10-16(11-14-31)15-20-30-22(23(24(26)34)32(20)27)17-6-8-18(9-7-17)25(35)29-19-5-3-4-12-28-19/h2-9,12,16H,1,10-11,13-15,27H2,(H2,26,34)(H,28,29,35)
InChIKeyIVKOTDQZUPICDD-UHFFFAOYSA-N
XLogP1.98
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 155307553) is 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCC(Cc2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c(C(N)=O)n2N)CC1.
What is the InChIKey of 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is IVKOTDQZUPICDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-2-21(33)31-13-10-16(11-14-31)15-20-30-22(23(24(26)34)32(20)27)17-6-8-18(9-7-17)25(35)29-19-5-3-4-12-28-19/h2-9,12,16H,1,10-11,13-15,27H2,(H2,26,34)(H,28,29,35).
What are the key properties of 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).