1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C20H25FN4O — CID 53140082

IUPAC1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)18(26)25-11-5-6-14(13-25)17-9-10-22-19(24-17)23-16-8-4-7-15(21)12-16/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,22,23,24)
InChIKeyYPTJSMPKQWUKTP-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.11
Rot. Bonds3

About 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 53140082) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID53140082
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)18(26)25-11-5-6-14(13-25)17-9-10-22-19(24-17)23-16-8-4-7-15(21)12-16/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,22,23,24)
InChIKeyYPTJSMPKQWUKTP-UHFFFAOYSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 53140082) is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YPTJSMPKQWUKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20(2,3)18(26)25-11-5-6-14(13-25)17-9-10-22-19(24-17)23-16-8-4-7-15(21)12-16/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 356.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53140082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).