1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C25H33N5O3 — CID 124990254

IUPAC1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)nc(C)n1
InChIInChI=1S/C25H33N5O3/c1-18-27-21(16-22(26-3)28-18)25(2)11-7-13-30(17-25)24(32)19-8-4-5-9-20(19)33-15-14-29-12-6-10-23(29)31/h4-5,8-9,16H,6-7,10-15,17H2,1-3H3,(H,26,27,28)/t25-/m0/s1
InChIKeyPAMXPIZNCRNGJO-VWLOTQADSA-N
MW451.57 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 124990254) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID124990254
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)nc(C)n1
InChIInChI=1S/C25H33N5O3/c1-18-27-21(16-22(26-3)28-18)25(2)11-7-13-30(17-25)24(32)19-8-4-5-9-20(19)33-15-14-29-12-6-10-23(29)31/h4-5,8-9,16H,6-7,10-15,17H2,1-3H3,(H,26,27,28)/t25-/m0/s1
InChIKeyPAMXPIZNCRNGJO-VWLOTQADSA-N
XLogP3.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124941595
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
3-benzyl-7-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 132773198
[4-(6-amino-2-methylpyrimidin-4-yl)-4-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110149546
N-methyl-3-[(2S)-1-methyl-4-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]piperazin-2-yl]benzamide
CID 124941690
1-[2-[2-[3-(2-methoxyphenyl)-4-methylpiperazine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132779090
(3R)-N-methyl-1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125003814
[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124942852
1-[2-[2-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110136351
1-[2-[2-[(3R)-3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458474

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 124990254) is 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is CNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)nc(C)n1.
What is the InChIKey of 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is PAMXPIZNCRNGJO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-27-21(16-22(26-3)28-18)25(2)11-7-13-30(17-25)24(32)19-8-4-5-9-20(19)33-15-14-29-12-6-10-23(29)31/h4-5,8-9,16H,6-7,10-15,17H2,1-3H3,(H,26,27,28)/t25-/m0/s1.
What are the key properties of 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 124990254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).