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

C27H31N7O2 — CID 175437713

IUPAC3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CCN1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C27H31N7O2/c1-3-5-15-33-16-7-6-8-21(33)26-32-23(24(25(28)35)34(26)29)19-9-11-20(12-10-19)27(36)31-22-17-18(4-2)13-14-30-22/h9-14,17,21H,4,6-8,15-16,29H2,1-2H3,(H2,28,35)(H,30,31,36)/t21-/m0/s1
InChIKeyFBWBTQPXXSKWPD-NRFANRHFSA-N
MW485.59 g/mol
LogP3.12
Rot. Bonds7

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

3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 175437713) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID175437713
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CCN1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C27H31N7O2/c1-3-5-15-33-16-7-6-8-21(33)26-32-23(24(25(28)35)34(26)29)19-9-11-20(12-10-19)27(36)31-22-17-18(4-2)13-14-30-22/h9-14,17,21H,4,6-8,15-16,29H2,1-2H3,(H2,28,35)(H,30,31,36)/t21-/m0/s1
InChIKeyFBWBTQPXXSKWPD-NRFANRHFSA-N
XLogP3.12
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 175437724
3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175072920
2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
CID 175080899
3-amino-5-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-1-ynylpiperidin-2-yl]imidazole-4-carboxamide
CID 175072662
3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307300
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307273
tert-butyl (2S)-2-[1-acetamido-5-acetyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167687640
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;3-methylbut-2-enoyl chloride
CID 167627471
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
(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-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(3R)-piperidin-3-yl]imidazole-4-carboxamide;tert-butyl (3R)-3-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167674083

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 175437713) is 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CCN1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is FBWBTQPXXSKWPD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-3-5-15-33-16-7-6-8-21(33)26-32-23(24(25(28)35)34(26)29)19-9-11-20(12-10-19)27(36)31-22-17-18(4-2)13-14-30-22/h9-14,17,21H,4,6-8,15-16,29H2,1-2H3,(H2,28,35)(H,30,31,36)/t21-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.12, 7 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-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 175437713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).