[2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C30H26F5N7O4S — CID 140509233

About [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140509233) has the molecular formula C30H26F5N7O4S and a molecular weight of 675.64 g/mol. Its IUPAC name is [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140509233
• Molecular Formula: C30H26F5N7O4S
• Molecular Weight: 675.64 g/mol
• Exact Mass: 675.17
• IUPAC Name: [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(C(=O)Nc2nccs2)c(OC(=O)C(F)(F)F)c1-c1nc(NCC(C)(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H26F5N7O4S/c1-14-8-9-15(24(43)41-27-36-10-11-47-27)22(46-25(44)30(33,34)35)19(14)20-16-12-37-28(45)42(21-17(31)6-5-7-18(21)32)23(16)40-26(39-20)38-13-29(2,3)4/h5-11H,12-13H2,1-4H3,(H,37,45)(H,36,41,43)(H,38,39,40)
• InChIKey: JPNDEMXPWQNIKT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140509233) is [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)Nc2nccs2)c(OC(=O)C(F)(F)F)c1-c1nc(NCC(C)(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is JPNDEMXPWQNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N7O4S/c1-14-8-9-15(24(43)41-27-36-10-11-47-27)22(46-25(44)30(33,34)35)19(14)20-16-12-37-28(45)42(21-17(31)6-5-7-18(21)32)23(16)40-26(39-20)38-13-29(2,3)4/h5-11H,12-13H2,1-4H3,(H,37,45)(H,36,41,43)(H,38,39,40).

What are the key properties of [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

[2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 675.64 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8-(2,6-difluorophenyl)-2-(2,2-dimethylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(1,3-thiazol-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140509233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).