2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C27H28F3N7O — CID 142751257

About 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751257) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 142751257
• Molecular Formula: C27H28F3N7O
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(-c3cnn(C(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H28F3N7O/c1-16(2)37-15-19(13-33-37)24-14-32-26(35-22-9-20(27(28,29)30)10-23(11-22)38-3)36-25(24)34-21-5-4-17-6-7-31-12-18(17)8-21/h4-5,8-11,13-16,31H,6-7,12H2,1-3H3,(H2,32,34,35,36)
• InChIKey: PMCFVEARPWIGJR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751257) is 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(-c3cnn(C(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The InChIKey is PMCFVEARPWIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-16(2)37-15-19(13-33-37)24-14-32-26(35-22-9-20(27(28,29)30)10-23(11-22)38-3)36-25(24)34-21-5-4-17-6-7-31-12-18(17)8-21/h4-5,8-11,13-16,31H,6-7,12H2,1-3H3,(H2,32,34,35,36).

What are the key properties of 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 523.56 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).