(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C22H28N6O — CID 94040496

IUPAC(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N6O/c1-15(2)13-19(20-25-17-8-3-4-9-18(17)26-20)27-21(29)16-7-5-12-28(14-16)22-23-10-6-11-24-22/h3-4,6,8-11,15-16,19H,5,7,12-14H2,1-2H3,(H,25,26)(H,27,29)/t16-,19+/m1/s1
InChIKeyXXOUZYQLGTXVAC-APWZRJJASA-N
MW392.51 g/mol
LogP3.47
Rot. Bonds6

About (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 94040496) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID94040496
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N6O/c1-15(2)13-19(20-25-17-8-3-4-9-18(17)26-20)27-21(29)16-7-5-12-28(14-16)22-23-10-6-11-24-22/h3-4,6,8-11,15-16,19H,5,7,12-14H2,1-2H3,(H,25,26)(H,27,29)/t16-,19+/m1/s1
InChIKeyXXOUZYQLGTXVAC-APWZRJJASA-N
XLogP3.47
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94042531
(3R)-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 124841348
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112798367
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 91639325
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide
CID 40939596
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
CID 51960823
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97264201
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55938899

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 94040496) is (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1.
What is the InChIKey of (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is XXOUZYQLGTXVAC-APWZRJJASA-N. The full InChI is InChI=1S/C22H28N6O/c1-15(2)13-19(20-25-17-8-3-4-9-18(17)26-20)27-21(29)16-7-5-12-28(14-16)22-23-10-6-11-24-22/h3-4,6,8-11,15-16,19H,5,7,12-14H2,1-2H3,(H,25,26)(H,27,29)/t16-,19+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 94040496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).