6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C23H19F5N6O3S — CID 58275472

About 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275472) has the molecular formula C23H19F5N6O3S and a molecular weight of 554.50 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 58275472
• Molecular Formula: C23H19F5N6O3S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.12
• IUPAC Name: 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: CS(=O)(=O)c1cc(-c2ccc3nc(NCc4cccnc4)nc(NCC(F)(F)F)c3n2)ccc1OC(F)F
• InChI: InChI=1S/C23H19F5N6O3S/c1-38(35,36)18-9-14(4-7-17(18)37-21(24)25)15-5-6-16-19(32-15)20(31-12-23(26,27)28)34-22(33-16)30-11-13-3-2-8-29-10-13/h2-10,21H,11-12H2,1H3,(H2,30,31,33,34)
• InChIKey: QHSUPOZHPSCWRE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275472) is 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(-c2ccc3nc(NCc4cccnc4)nc(NCC(F)(F)F)c3n2)ccc1OC(F)F.

What is the InChIKey of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is QHSUPOZHPSCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O3S/c1-38(35,36)18-9-14(4-7-17(18)37-21(24)25)15-5-6-16-19(32-15)20(31-12-23(26,27)28)34-22(33-16)30-11-13-3-2-8-29-10-13/h2-10,21H,11-12H2,1H3,(H2,30,31,33,34).

What are the key properties of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 554.50 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58275472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).