[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

C26H32N6O — CID 124942852

IUPAC[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)C2)nc(C)n1
InChIInChI=1S/C26H32N6O/c1-18-6-7-21(14-22(18)29-16-20-8-11-28-12-9-20)25(33)32-13-5-10-26(3,17-32)23-15-24(27-4)31-19(2)30-23/h6-9,11-12,14-15,29H,5,10,13,16-17H2,1-4H3,(H,27,30,31)/t26-/m0/s1
InChIKeyAYDOJFHFFQPUMX-SANMLTNESA-N
MW444.58 g/mol
LogP4.34
Rot. Bonds6

About [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (PubChem CID 124942852) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
PubChem CID124942852
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)C2)nc(C)n1
InChIInChI=1S/C26H32N6O/c1-18-6-7-21(14-22(18)29-16-20-8-11-28-12-9-20)25(33)32-13-5-10-26(3,17-32)23-15-24(27-4)31-19(2)30-23/h6-9,11-12,14-15,29H,5,10,13,16-17H2,1-4H3,(H,27,30,31)/t26-/m0/s1
InChIKeyAYDOJFHFFQPUMX-SANMLTNESA-N
XLogP4.34
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 124948684
N,N-dimethyl-1-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151825
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 110151212
[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124941595
(3R)-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124940051
N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151824
(3S)-N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125026063
(3R)-1-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124972936
1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 124990254
N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
CID 110151359
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141
9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151259

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The IUPAC name of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (CID 124942852) is [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is CNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)C2)nc(C)n1.
What is the InChIKey of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The InChIKey is AYDOJFHFFQPUMX-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N6O/c1-18-6-7-21(14-22(18)29-16-20-8-11-28-12-9-20)25(33)32-13-5-10-26(3,17-32)23-15-24(27-4)31-19(2)30-23/h6-9,11-12,14-15,29H,5,10,13,16-17H2,1-4H3,(H,27,30,31)/t26-/m0/s1.
What are the key properties of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 124942852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).