3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide

C22H28N6O2 — CID 110163396

IUPAC3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
SMILESCc1cc(N2CCCC(O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)ncn1
InChIInChI=1S/C22H28N6O2/c1-16-12-20(24-15-23-16)28-11-5-10-22(30,14-28)13-27(2)21(29)9-8-19-25-17-6-3-4-7-18(17)26-19/h3-4,6-7,12,15,30H,5,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyPKXSDGAPWFGWIC-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.08
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide

3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide (PubChem CID 110163396) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
PubChem CID110163396
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
SMILESCc1cc(N2CCCC(O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)ncn1
InChIInChI=1S/C22H28N6O2/c1-16-12-20(24-15-23-16)28-11-5-10-22(30,14-28)13-27(2)21(29)9-8-19-25-17-6-3-4-7-18(17)26-19/h3-4,6-7,12,15,30H,5,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyPKXSDGAPWFGWIC-UHFFFAOYSA-N
XLogP2.08
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124991645
3-(1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124991644
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
CID 155989889
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124999693
3-(1H-benzimidazol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045408
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124998894
N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-4-(2-methylbenzimidazol-1-yl)butanamide
CID 155989790
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpyridazine-3-carboxamide
CID 124991567
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide
CID 155989906
N-[(3-hydroxy-1-pyridin-2-ylpiperidin-3-yl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 110124042
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 125003057
N-[(3-hydroxy-1-pyridin-2-ylpiperidin-3-yl)methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 110124103

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide (CID 110163396) is 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide is Cc1cc(N2CCCC(O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)ncn1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The InChIKey is PKXSDGAPWFGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-12-20(24-15-23-16)28-11-5-10-22(30,14-28)13-27(2)21(29)9-8-19-25-17-6-3-4-7-18(17)26-19/h3-4,6-7,12,15,30H,5,8-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide has a molecular weight of 408.51 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 110163396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).