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

C24H26FN5O2 — CID 92610994

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

1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 92610994) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 92610994
• Molecular Formula: C24H26FN5O2
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.21
• IUPAC Name: 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
• SMILES: COCCC(=O)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1
• InChI: InChI=1S/C24H26FN5O2/c1-32-12-9-23(31)30-11-4-6-18(16-30)24-28-21(17-5-3-10-26-15-17)14-22(29-24)27-20-8-2-7-19(25)13-20/h2-3,5,7-8,10,13-15,18H,4,6,9,11-12,16H2,1H3,(H,27,28,29)/t18-/m1/s1
• InChIKey: LSFDHXZGQCXUTG-GOSISDBHSA-N
• XLogP: 4.16
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one (CID 92610994) is 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1.

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

The InChIKey is LSFDHXZGQCXUTG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-32-12-9-23(31)30-11-4-6-18(16-30)24-28-21(17-5-3-10-26-15-17)14-22(29-24)27-20-8-2-7-19(25)13-20/h2-3,5,7-8,10,13-15,18H,4,6,9,11-12,16H2,1H3,(H,27,28,29)/t18-/m1/s1.

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

1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 435.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 92610994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).