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

C23H21F3N6O3S — CID 58275341

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

6-(4-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275341) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 6-(4-methoxy-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-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 58275341
• Molecular Formula: C23H21F3N6O3S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.13
• IUPAC Name: 6-(4-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1ccc(-c2ccc3nc(NCc4cccnc4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C23H21F3N6O3S/c1-35-18-8-5-15(10-19(18)36(2,33)34)16-6-7-17-20(30-16)21(29-13-23(24,25)26)32-22(31-17)28-12-14-4-3-9-27-11-14/h3-11H,12-13H2,1-2H3,(H2,28,29,31,32)
• InChIKey: GYZRAEPVODWBRF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-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-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275341) is 6-(4-methoxy-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-methoxy-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-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is COc1ccc(-c2ccc3nc(NCc4cccnc4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O.

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

The InChIKey is GYZRAEPVODWBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-35-18-8-5-15(10-19(18)36(2,33)34)16-6-7-17-20(30-16)21(29-13-23(24,25)26)32-22(31-17)28-12-14-4-3-9-27-11-14/h3-11H,12-13H2,1-2H3,(H2,28,29,31,32).

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

6-(4-methoxy-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 518.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxy-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 58275341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).