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

C25H35N5O3 — CID 124941595

IUPAC[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)nc(C)n1
InChIInChI=1S/C25H35N5O3/c1-19-27-22(17-23(26-3)28-19)25(2)8-5-9-30(18-25)24(31)20-6-4-7-21(16-20)33-15-12-29-10-13-32-14-11-29/h4,6-7,16-17H,5,8-15,18H2,1-3H3,(H,26,27,28)/t25-/m0/s1
InChIKeyAONAARNRHQPARU-VWLOTQADSA-N
MW453.59 g/mol
LogP2.73
Rot. Bonds7

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

[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (PubChem CID 124941595) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
PubChem CID124941595
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)nc(C)n1
InChIInChI=1S/C25H35N5O3/c1-19-27-22(17-23(26-3)28-19)25(2)8-5-9-30(18-25)24(31)20-6-4-7-21(16-20)33-15-12-29-10-13-32-14-11-29/h4,6-7,16-17H,5,8-15,18H2,1-3H3,(H,26,27,28)/t25-/m0/s1
InChIKeyAONAARNRHQPARU-VWLOTQADSA-N
XLogP2.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110151535
[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150925
(3S)-1-[3-(2-morpholin-4-ylethoxy)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125023013
(3R)-1-[3-(2-morpholin-4-ylethoxy)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125023014
1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 124990254
4-[2-[3-(1-methylcyclopropyl)phenoxy]ethyl]morpholine
CID 143919423
1-[(2S)-4-[3-(2-morpholin-4-ylethoxy)benzoyl]-2-phenylpiperazin-1-yl]ethanone
CID 129454849
[4-(6-amino-2-methylpyrimidin-4-yl)-4-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110149546
3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43593001
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
(4-chloro-3-morpholin-4-ylphenyl)-[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]methanone
CID 110150806
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (CID 124941595) is [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is CNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)nc(C)n1.
What is the InChIKey of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The InChIKey is AONAARNRHQPARU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-19-27-22(17-23(26-3)28-19)25(2)8-5-9-30(18-25)24(31)20-6-4-7-21(16-20)33-15-12-29-10-13-32-14-11-29/h4,6-7,16-17H,5,8-15,18H2,1-3H3,(H,26,27,28)/t25-/m0/s1.
What are the key properties of [(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone has a molecular weight of 453.59 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is sourced from PubChem (CID 124941595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).