8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C25H23F4N5O3S — CID 67162874

About 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162874) has the molecular formula C25H23F4N5O3S and a molecular weight of 549.55 g/mol. Its IUPAC name is 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 67162874
• Molecular Formula: C25H23F4N5O3S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.15
• IUPAC Name: 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1ccc(-c2cc(Cc3ccc(C)c(F)c3)c3nc(N)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H23F4N5O3S/c1-13-4-5-14(9-17(13)26)8-16-10-18(15-6-7-19(37-2)20(11-15)38(3,35)36)32-22-21(16)33-24(30)34-23(22)31-12-25(27,28)29/h4-7,9-11H,8,12H2,1-3H3,(H3,30,31,33,34)
• InChIKey: OMVNFRIZOKSZQR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67162874) is 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is COc1ccc(-c2cc(Cc3ccc(C)c(F)c3)c3nc(N)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O.

What is the InChIKey of 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is OMVNFRIZOKSZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3S/c1-13-4-5-14(9-17(13)26)8-16-10-18(15-6-7-19(37-2)20(11-15)38(3,35)36)32-22-21(16)33-24(30)34-23(22)31-12-25(27,28)29/h4-7,9-11H,8,12H2,1-3H3,(H3,30,31,33,34).

What are the key properties of 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 549.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).