(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

C23H28FN5O2 — CID 92619325

IUPAC(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCNc1cc([C@H]2CC(=O)N(C)C2)nc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C23H28FN5O2/c1-25-20-13-19(17-12-21(30)28(2)14-17)26-23(27-20)16-6-8-29(9-7-16)22(31)11-15-4-3-5-18(24)10-15/h3-5,10,13,16-17H,6-9,11-12,14H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyXPCNRYCAIONZRP-KRWDZBQOSA-N
MW425.51 g/mol
LogP2.55
Rot. Bonds5

About (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (PubChem CID 92619325) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
PubChem CID92619325
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCNc1cc([C@H]2CC(=O)N(C)C2)nc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C23H28FN5O2/c1-25-20-13-19(17-12-21(30)28(2)14-17)26-23(27-20)16-6-8-29(9-7-16)22(31)11-15-4-3-5-18(24)10-15/h3-5,10,13,16-17H,6-9,11-12,14H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyXPCNRYCAIONZRP-KRWDZBQOSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619191
(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619299
4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110250887
1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110148907
4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250874
3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 92610491
1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110218953
4-[4-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110263685
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
2-(3-fluorophenyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 118775431
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (CID 92619325) is (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is CNc1cc([C@H]2CC(=O)N(C)C2)nc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The InChIKey is XPCNRYCAIONZRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-25-20-13-19(17-12-21(30)28(2)14-17)26-23(27-20)16-6-8-29(9-7-16)22(31)11-15-4-3-5-18(24)10-15/h3-5,10,13,16-17H,6-9,11-12,14H2,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one has a molecular weight of 425.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 92619325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).