5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one

C28H32F2N6O3 — CID 129071311

About 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one

5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one (PubChem CID 129071311) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
• PubChem CID: 129071311
• Molecular Formula: C28H32F2N6O3
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.25
• IUPAC Name: 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
• SMILES: COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N)c4OC)cc3C23CCN(CC(F)F)CC3)cc1
• InChI: InChI=1S/C28H32F2N6O3/c1-17-12-19(34-26-24(39-3)25(31)32-16-33-26)13-21-23(17)27(37)36(14-18-4-6-20(38-2)7-5-18)28(21)8-10-35(11-9-28)15-22(29)30/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H3,31,32,33,34)
• InChIKey: FMTQQCYJJMURSV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?

The IUPAC name of 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one (CID 129071311) is 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one.

What is the SMILES notation for 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?

The canonical SMILES for 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N)c4OC)cc3C23CCN(CC(F)F)CC3)cc1.

What is the InChIKey of 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?

The InChIKey is FMTQQCYJJMURSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-17-12-19(34-26-24(39-3)25(31)32-16-33-26)13-21-23(17)27(37)36(14-18-4-6-20(38-2)7-5-18)28(21)8-10-35(11-9-28)15-22(29)30/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H3,31,32,33,34).

What are the key properties of 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one?

5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one has a molecular weight of 538.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 129071311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).