6-(4-methoxy-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

C29H27F3N8O3S — CID 45108127

About 6-(4-methoxy-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-(4-methoxy-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 45108127) has the molecular formula C29H27F3N8O3S and a molecular weight of 624.65 g/mol. Its IUPAC name is 6-(4-methoxy-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-(4-methoxy-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: 45108127
• Molecular Formula: C29H27F3N8O3S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.19
• IUPAC Name: 6-(4-methoxy-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: COc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NC4(C(F)(F)F)CC4)c3n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H27F3N8O3S/c1-17(18-4-7-20(8-5-18)40-16-33-15-34-40)35-27-37-22-10-9-21(19-6-11-23(43-2)24(14-19)44(3,41)42)36-25(22)26(38-27)39-28(12-13-28)29(30,31)32/h4-11,14-17H,12-13H2,1-3H3,(H2,35,37,38,39)/t17-/m1/s1
• InChIKey: ZGWVWYSODNNIKM-QGZVFWFLSA-N
• XLogP: 5.36
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-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-(4-methoxy-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 45108127) is 6-(4-methoxy-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-(4-methoxy-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-(4-methoxy-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 COc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NC4(C(F)(F)F)CC4)c3n2)cc1S(C)(=O)=O.

What is the InChIKey of 6-(4-methoxy-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 ZGWVWYSODNNIKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27F3N8O3S/c1-17(18-4-7-20(8-5-18)40-16-33-15-34-40)35-27-37-22-10-9-21(19-6-11-23(43-2)24(14-19)44(3,41)42)36-25(22)26(38-27)39-28(12-13-28)29(30,31)32/h4-11,14-17H,12-13H2,1-3H3,(H2,35,37,38,39)/t17-/m1/s1.

What are the key properties of 6-(4-methoxy-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-(4-methoxy-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 624.65 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxy-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 45108127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).