[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

C22H21FN4O — CID 53140055

IUPAC[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H21FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,24,25,26)
InChIKeyNNFSIVJPMBASEN-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.38
Rot. Bonds4

About [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 53140055) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
PubChem CID53140055
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H21FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,24,25,26)
InChIKeyNNFSIVJPMBASEN-UHFFFAOYSA-N
XLogP4.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (CID 53140055) is [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is NNFSIVJPMBASEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,24,25,26).
What are the key properties of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 376.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 53140055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).