6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C28H25F3N8O2S — CID 45107836

About 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 45107836) has the molecular formula C28H25F3N8O2S and a molecular weight of 594.62 g/mol. Its IUPAC name is 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 45107836
• Molecular Formula: C28H25F3N8O2S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.18
• IUPAC Name: 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cccc(S(C)(=O)=O)c3)ccc2n1)c1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C28H25F3N8O2S/c1-17(18-6-8-20(9-7-18)39-16-32-15-33-39)34-26-36-23-11-10-22(19-4-3-5-21(14-19)42(2,40)41)35-24(23)25(37-26)38-27(12-13-27)28(29,30)31/h3-11,14-17H,12-13H2,1-2H3,(H2,34,36,37,38)/t17-/m1/s1
• InChIKey: UWGQAHUEDGDFKK-QGZVFWFLSA-N
• XLogP: 5.36
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 45107836) is 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cccc(S(C)(=O)=O)c3)ccc2n1)c1ccc(-n2cncn2)cc1.

What is the InChIKey of 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is UWGQAHUEDGDFKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25F3N8O2S/c1-17(18-6-8-20(9-7-18)39-16-32-15-33-39)34-26-36-23-11-10-22(19-4-3-5-21(14-19)42(2,40)41)35-24(23)25(37-26)38-27(12-13-27)28(29,30)31/h3-11,14-17H,12-13H2,1-2H3,(H2,34,36,37,38)/t17-/m1/s1.

What are the key properties of 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 594.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 45107836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).