3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide

C27H33N7O3 — CID 155307472

IUPAC3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
SMILESCC/C=C/C(=O)N1CCC[C@H]1C1N(C)C(c2ccc(C(=O)Nc3cc(C)ccn3)cc2)=C(C(N)=O)N1N
InChIInChI=1S/C27H33N7O3/c1-4-5-8-22(35)33-15-6-7-20(33)27-32(3)23(24(25(28)36)34(27)29)18-9-11-19(12-10-18)26(37)31-21-16-17(2)13-14-30-21/h5,8-14,16,20,27H,4,6-7,15,29H2,1-3H3,(H2,28,36)(H,30,31,37)/b8-5+/t20-,27?/m0/s1
InChIKeyDNGJFGIJHINZAO-MIGASDBESA-N
MW503.61 g/mol
LogP2.20
Rot. Bonds7

About 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide

3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide (PubChem CID 155307472) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
PubChem CID155307472
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
SMILESCC/C=C/C(=O)N1CCC[C@H]1C1N(C)C(c2ccc(C(=O)Nc3cc(C)ccn3)cc2)=C(C(N)=O)N1N
InChIInChI=1S/C27H33N7O3/c1-4-5-8-22(35)33-15-6-7-20(33)27-32(3)23(24(25(28)36)34(27)29)18-9-11-19(12-10-18)26(37)31-21-16-17(2)13-14-30-21/h5,8-14,16,20,27H,4,6-7,15,29H2,1-3H3,(H2,28,36)(H,30,31,37)/b8-5+/t20-,27?/m0/s1
InChIKeyDNGJFGIJHINZAO-MIGASDBESA-N
XLogP2.20
TPSA137.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-2H-imidazole-4-carboxamide
CID 155307412
3-amino-2-[1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307200
4-[4-amino-1-[1-[(E)-pent-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692423
3-amino-2-[1-[(E)-pent-2-enoyl]piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307463
3-amino-2-(1-pent-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175073042
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-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155286891
4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
4-iodo-N-(4-methyl-2-pyridinyl)benzamide
CID 21204751
4-[1-amino-5-(aminomethyl)-2-[(2S)-pyrrolidin-2-yl]imidazol-4-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 155307415
N-(4-methyl-2-pyridinyl)-4-(pentanoylamino)benzamide
CID 4630518
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The IUPAC name of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide (CID 155307472) is 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The canonical SMILES for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide is CC/C=C/C(=O)N1CCC[C@H]1C1N(C)C(c2ccc(C(=O)Nc3cc(C)ccn3)cc2)=C(C(N)=O)N1N.
What is the InChIKey of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
The InChIKey is DNGJFGIJHINZAO-MIGASDBESA-N. The full InChI is InChI=1S/C27H33N7O3/c1-4-5-8-22(35)33-15-6-7-20(33)27-32(3)23(24(25(28)36)34(27)29)18-9-11-19(12-10-18)26(37)31-21-16-17(2)13-14-30-21/h5,8-14,16,20,27H,4,6-7,15,29H2,1-3H3,(H2,28,36)(H,30,31,37)/b8-5+/t20-,27?/m0/s1.
What are the key properties of 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide?
3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-2H-imidazole-4-carboxamide is sourced from PubChem (CID 155307472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).