(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol

C32H41N7O — CID 156619955

IUPAC(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol
SMILESCC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1
InChIInChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1
InChIKeyYTMRIXJBQMOKPZ-JGCGQSQUSA-N
MW539.73 g/mol
LogP5.16
Rot. Bonds8

About (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol

(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol (PubChem CID 156619955) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol
PubChem CID156619955
Molecular FormulaC32H41N7O
Molecular Weight539.73 g/mol
Exact Mass539.34
IUPAC Name(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol
SMILESCC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1
InChIInChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1
InChIKeyYTMRIXJBQMOKPZ-JGCGQSQUSA-N
XLogP5.16
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

N-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-hydroxybenzamide
CID 154815692
N-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-hydroxybenzamide
CID 156619957
2-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-3H-benzimidazol-5-ol
CID 10065665
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
CID 124976415
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 124989423
1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol
CID 122456411
N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
CID 124958791
2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
CID 65283216
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133297513
N-[(3-hydroxy-1-pyridin-2-ylpiperidin-3-yl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 155989762
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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol (CID 156619955) is (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol is CC1(C)CCN(Cc2ccc3nc(C[C@]4(O)CCCN(c5cc(NCc6ccccc6)ncn5)C4)[nH]c3c2)CC1.
What is the InChIKey of (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol?
The InChIKey is YTMRIXJBQMOKPZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1.
What are the key properties of (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol?
(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol has a molecular weight of 539.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 156619955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).