(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

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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).