1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C24H25FN4O2 — CID 95806568

About 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 95806568) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 95806568
• Molecular Formula: C24H25FN4O2
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCC[C@H](c3nc(N)ncc3-c3cccc(F)c3)C2)cc1
• InChI: InChI=1S/C24H25FN4O2/c1-31-20-9-7-16(8-10-20)12-22(30)29-11-3-5-18(15-29)23-21(14-27-24(26)28-23)17-4-2-6-19(25)13-17/h2,4,6-10,13-14,18H,3,5,11-12,15H2,1H3,(H2,26,27,28)/t18-/m0/s1
• InChIKey: MZZIACWZJNPFTD-SFHVURJKSA-N
• XLogP: 3.82
• TPSA: 81.34 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	420.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 95806568) is 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3nc(N)ncc3-c3cccc(F)c3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is MZZIACWZJNPFTD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-31-20-9-7-16(8-10-20)12-22(30)29-11-3-5-18(15-29)23-21(14-27-24(26)28-23)17-4-2-6-19(25)13-17/h2,4,6-10,13-14,18H,3,5,11-12,15H2,1H3,(H2,26,27,28)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 420.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 95806568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).