6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

C28H31FN6O3 — CID 143491451

About 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 143491451) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 143491451
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CNc1c(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
• InChI: InChI=1S/C28H31FN6O3/c1-31-25-24-26(28(37)34(17-32-24)16-23(36)19-5-3-7-22(13-19)38-2)35(14-18-8-10-20(29)11-9-18)27(25)33-12-4-6-21(30)15-33/h3,5,7-11,13,17,21,31H,4,6,12,14-16,30H2,1-2H3/t21-/m1/s1
• InChIKey: KLTAOWZDZXFXOK-OAQYLSRUSA-N
• XLogP: 3.25
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (CID 143491451) is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is CNc1c(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is KLTAOWZDZXFXOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-31-25-24-26(28(37)34(17-32-24)16-23(36)19-5-3-7-22(13-19)38-2)35(14-18-8-10-20(29)11-9-18)27(25)33-12-4-6-21(30)15-33/h3,5,7-11,13,17,21,31H,4,6,12,14-16,30H2,1-2H3/t21-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?

6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 518.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143491451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).