1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one

C24H26FN5O — CID 92552975

About 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 92552975) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 92552975
• Molecular Formula: C24H26FN5O
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCC[C@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1
• InChI: InChI=1S/C24H26FN5O/c1-16(2)24(31)30-12-4-5-18(15-30)23-28-21(17-8-10-26-11-9-17)14-22(29-23)27-20-7-3-6-19(25)13-20/h3,6-11,13-14,16,18H,4-5,12,15H2,1-2H3,(H,27,28,29)/t18-/m0/s1
• InChIKey: PMAGCGCPEWKASA-SFHVURJKSA-N
• XLogP: 4.78
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 92552975) is 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one?

The InChIKey is PMAGCGCPEWKASA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-16(2)24(31)30-12-4-5-18(15-30)23-28-21(17-8-10-26-11-9-17)14-22(29-23)27-20-7-3-6-19(25)13-20/h3,6-11,13-14,16,18H,4-5,12,15H2,1-2H3,(H,27,28,29)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one?

1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 92552975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).