5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H29ClN6O3S — CID 134433202

About 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134433202) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 134433202
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1N=CNC21C
• InChI: InChI=1S/C26H29ClN6O3S/c1-15(2)37(34,35)22-8-6-5-7-19(22)31-24-18(27)13-28-25(33-24)32-20-11-16-9-10-23-26(3,30-14-29-23)17(16)12-21(20)36-4/h5-8,11-15,23H,9-10H2,1-4H3,(H,29,30)(H2,28,31,32,33)
• InChIKey: PBKYYKFDHKISGT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 117.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134433202) is 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1N=CNC21C.

What is the InChIKey of 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is PBKYYKFDHKISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-15(2)37(34,35)22-8-6-5-7-19(22)31-24-18(27)13-28-25(33-24)32-20-11-16-9-10-23-26(3,30-14-29-23)17(16)12-21(20)36-4/h5-8,11-15,23H,9-10H2,1-4H3,(H,29,30)(H2,28,31,32,33).

What are the key properties of 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 541.08 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134433202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).