5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H32ClN5O3S — CID 129048550

About 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129048550) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 129048550
• Molecular Formula: C26H32ClN5O3S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.19
• IUPAC Name: 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2C(C)C
• InChI: InChI=1S/C26H32ClN5O3S/c1-15(2)24-18-13-22(35-5)21(12-17(18)10-11-28-24)31-26-29-14-19(27)25(32-26)30-20-8-6-7-9-23(20)36(33,34)16(3)4/h6-9,12-16,24,28H,10-11H2,1-5H3,(H2,29,30,31,32)
• InChIKey: ZJAUCUAXUZZZGG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129048550) is 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2C(C)C.

What is the InChIKey of 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is ZJAUCUAXUZZZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-15(2)24-18-13-22(35-5)21(12-17(18)10-11-28-24)31-26-29-14-19(27)25(32-26)30-20-8-6-7-9-23(20)36(33,34)16(3)4/h6-9,12-16,24,28H,10-11H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 530.09 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129048550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).