2-N-[(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 58275512

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

2-N-[(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 58275512) has the molecular formula C25H23F4N5O3S and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-N-[(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: 2-N-[(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: 58275512
• Molecular Formula: C25H23F4N5O3S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.15
• IUPAC Name: 2-N-[(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(-c2ccc3nc(NCc4ccc(C)c(F)c4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H23F4N5O3S/c1-14-4-5-15(10-17(14)26)12-30-24-33-19-8-7-18(32-22(19)23(34-24)31-13-25(27,28)29)16-6-9-20(37-2)21(11-16)38(3,35)36/h4-11H,12-13H2,1-3H3,(H2,30,31,33,34)
• InChIKey: SFMAZFLNORMSHI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[(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 2-N-[(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 58275512) is 2-N-[(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 2-N-[(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 2-N-[(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(-c2ccc3nc(NCc4ccc(C)c(F)c4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O.

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

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

2-N-[(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 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(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 58275512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).