[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C32H28F5N7O4 — CID 140509229

About [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140509229) has the molecular formula C32H28F5N7O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140509229
• Molecular Formula: C32H28F5N7O4
• Molecular Weight: 669.61 g/mol
• Exact Mass: 669.21
• IUPAC Name: [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)ccc(C(=O)Nc2ccccc2)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C32H28F5N7O4/c1-17-19(12-13-20(26(17)48-29(46)32(35,36)37)28(45)40-18-8-5-4-6-9-18)24-21-16-39-31(47)44(25-22(33)10-7-11-23(25)34)27(21)42-30(41-24)38-14-15-43(2)3/h4-13H,14-16H2,1-3H3,(H,39,47)(H,40,45)(H,38,41,42)
• InChIKey: BELIHQRJHHUGIP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140509229) is [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is Cc1c(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)ccc(C(=O)Nc2ccccc2)c1OC(=O)C(F)(F)F.

What is the InChIKey of [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is BELIHQRJHHUGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N7O4/c1-17-19(12-13-20(26(17)48-29(46)32(35,36)37)28(45)40-18-8-5-4-6-9-18)24-21-16-39-31(47)44(25-22(33)10-7-11-23(25)34)27(21)42-30(41-24)38-14-15-43(2)3/h4-13H,14-16H2,1-3H3,(H,39,47)(H,40,45)(H,38,41,42).

What are the key properties of [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 669.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140509229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).