(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one

C25H27FN4O — CID 95094633

IUPAC(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@@H](c2ccnc(Nc3ccccc3F)n2)C1)c1ccccc1
InChIInChI=1S/C25H27FN4O/c1-2-20(18-9-4-3-5-10-18)24(31)30-16-8-11-19(17-30)22-14-15-27-25(28-22)29-23-13-7-6-12-21(23)26/h3-7,9-10,12-15,19-20H,2,8,11,16-17H2,1H3,(H,27,28,29)/t19-,20+/m1/s1
InChIKeySQRJYXPOXZIFML-UXHICEINSA-N
MW418.52 g/mol
LogP5.26
Rot. Bonds6

About (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one

(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 95094633) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID95094633
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@@H](c2ccnc(Nc3ccccc3F)n2)C1)c1ccccc1
InChIInChI=1S/C25H27FN4O/c1-2-20(18-9-4-3-5-10-18)24(31)30-16-8-11-19(17-30)22-14-15-27-25(28-22)29-23-13-7-6-12-21(23)26/h3-7,9-10,12-15,19-20H,2,8,11,16-17H2,1H3,(H,27,28,29)/t19-,20+/m1/s1
InChIKeySQRJYXPOXZIFML-UXHICEINSA-N
XLogP5.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093484
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947
(2R)-2-phenyl-1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 95734769
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
2-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 42760576
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one (CID 95094633) is (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCC[C@@H](c2ccnc(Nc3ccccc3F)n2)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is SQRJYXPOXZIFML-UXHICEINSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-2-20(18-9-4-3-5-10-18)24(31)30-16-8-11-19(17-30)22-14-15-27-25(28-22)29-23-13-7-6-12-21(23)26/h3-7,9-10,12-15,19-20H,2,8,11,16-17H2,1H3,(H,27,28,29)/t19-,20+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 418.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 95094633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).