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

C26H29N7O3 — CID 155286825

IUPAC3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H29N7O3/c1-4-21(34)32-13-5-6-19(32)25-31-22(23(24(27)35)33(25)28)16-7-9-17(10-8-16)26(36)30-20-14-18(15(2)3)11-12-29-20/h4,7-12,14-15,19H,1,5-6,13,28H2,2-3H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyDTQCWDAHJWCKEF-IBGZPJMESA-N
MW487.56 g/mol
LogP2.98
Rot. Bonds7

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

3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286825) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
PubChem CID155286825
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H29N7O3/c1-4-21(34)32-13-5-6-19(32)25-31-22(23(24(27)35)33(25)28)16-7-9-17(10-8-16)26(36)30-20-14-18(15(2)3)11-12-29-20/h4,7-12,14-15,19H,1,5-6,13,28H2,2-3H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyDTQCWDAHJWCKEF-IBGZPJMESA-N
XLogP2.98
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.98
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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Related Compounds

3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277
3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307291
ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate
CID 155307253
(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-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
3-amino-2-[1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307200
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307428
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155307510
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 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) is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide is C=CC(=O)N1CCC[C@H]1c1nc(-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-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide?
The InChIKey is DTQCWDAHJWCKEF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N7O3/c1-4-21(34)32-13-5-6-19(32)25-31-22(23(24(27)35)33(25)28)16-7-9-17(10-8-16)26(36)30-20-14-18(15(2)3)11-12-29-20/h4,7-12,14-15,19H,1,5-6,13,28H2,2-3H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1.
What are the key properties of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.98, 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-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).