1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

C26H29FN6O2 — CID 167370358

IUPAC1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ccc(N4CCOCC4)nc3)n2)C1
InChIInChI=1S/C26H29FN6O2/c1-18(34)33-9-3-4-20(17-33)26-30-23(15-24(31-26)29-22-6-2-5-21(27)14-22)19-7-8-25(28-16-19)32-10-12-35-13-11-32/h2,5-8,14-16,20H,3-4,9-13,17H2,1H3,(H,29,30,31)
InChIKeyWMLPVEJWHNJZNV-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.98
Rot. Bonds5

About 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167370358) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID167370358
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ccc(N4CCOCC4)nc3)n2)C1
InChIInChI=1S/C26H29FN6O2/c1-18(34)33-9-3-4-20(17-33)26-30-23(15-24(31-26)29-22-6-2-5-21(27)14-22)19-7-8-25(28-16-19)32-10-12-35-13-11-32/h2,5-8,14-16,20H,3-4,9-13,17H2,1H3,(H,29,30,31)
InChIKeyWMLPVEJWHNJZNV-UHFFFAOYSA-N
XLogP3.98
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167370358) is 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ccc(N4CCOCC4)nc3)n2)C1.
What is the InChIKey of 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is WMLPVEJWHNJZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-18(34)33-9-3-4-20(17-33)26-30-23(15-24(31-26)29-22-6-2-5-21(27)14-22)19-7-8-25(28-16-19)32-10-12-35-13-11-32/h2,5-8,14-16,20H,3-4,9-13,17H2,1H3,(H,29,30,31).
What are the key properties of 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 476.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167370358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).