(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

C22H26FN5O2 — CID 92619299

IUPAC(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C22H26FN5O2/c1-14(29)27-9-7-15(8-10-27)22-25-19(12-20(24-2)26-22)16-11-21(30)28(13-16)18-5-3-17(23)4-6-18/h3-6,12,15-16H,7-11,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyDYJXBPGWSKPSOZ-INIZCTEOSA-N
MW411.48 g/mol
LogP2.90
Rot. Bonds4

About (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 92619299) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID92619299
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C22H26FN5O2/c1-14(29)27-9-7-15(8-10-27)22-25-19(12-20(24-2)26-22)16-11-21(30)28(13-16)18-5-3-17(23)4-6-18/h3-6,12,15-16H,7-11,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyDYJXBPGWSKPSOZ-INIZCTEOSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110250887
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619191
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 92619325
4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 110088824
N-[[4-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 92621056
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
CID 110088837
1-(4-fluorophenyl)-4-[6-(methylamino)-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110250831
(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802304
1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110218953
(4R)-4-[2-(1-benzoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802308

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 92619299) is (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is CNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C2CCN(C(C)=O)CC2)n1.
What is the InChIKey of (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is DYJXBPGWSKPSOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14(29)27-9-7-15(8-10-27)22-25-19(12-20(24-2)26-22)16-11-21(30)28(13-16)18-5-3-17(23)4-6-18/h3-6,12,15-16H,7-11,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 92619299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).