[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone

C27H34N6O — CID 124948684

IUPAC[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)C2)n1
InChIInChI=1S/C27H34N6O/c1-19-10-11-21(15-23(19)29-17-22-9-6-7-13-28-22)26(34)33-14-8-12-27(3,18-33)24-16-25(32(4)5)31-20(2)30-24/h6-7,9-11,13,15-16,29H,8,12,14,17-18H2,1-5H3/t27-/m1/s1
InChIKeyCOSHEVUCKUMOGK-HHHXNRCGSA-N
MW458.61 g/mol
LogP4.36
Rot. Bonds6

About [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone

[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone (PubChem CID 124948684) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
PubChem CID124948684
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
SMILESCc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)C2)n1
InChIInChI=1S/C27H34N6O/c1-19-10-11-21(15-23(19)29-17-22-9-6-7-13-28-22)26(34)33-14-8-12-27(3,18-33)24-16-25(32(4)5)31-20(2)30-24/h6-7,9-11,13,15-16,29H,8,12,14,17-18H2,1-5H3/t27-/m1/s1
InChIKeyCOSHEVUCKUMOGK-HHHXNRCGSA-N
XLogP4.36
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124942852
N,N-dimethyl-1-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151825
(4-chloro-3-morpholin-4-ylphenyl)-[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]methanone
CID 110150806
(3S)-N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125026063
N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151824
[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150925
N,N,2-trimethyl-6-[(3S)-3-methyl-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-3-yl]pyrimidin-4-amine
CID 125010389
(3R)-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124940051
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
4-methyl-2-[(2R)-1-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637122
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone (CID 124948684) is [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone is Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)C2)n1.
What is the InChIKey of [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
The InChIKey is COSHEVUCKUMOGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34N6O/c1-19-10-11-21(15-23(19)29-17-22-9-6-7-13-28-22)26(34)33-14-8-12-27(3,18-33)24-16-25(32(4)5)31-20(2)30-24/h6-7,9-11,13,15-16,29H,8,12,14,17-18H2,1-5H3/t27-/m1/s1.
What are the key properties of [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone?
[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone has a molecular weight of 458.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 124948684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).