2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C38H44N6O2S — CID 71240674

About 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71240674) has the molecular formula C38H44N6O2S and a molecular weight of 648.88 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 71240674
• Molecular Formula: C38H44N6O2S
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.32
• IUPAC Name: 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(C)c3c(-c4nc5c(c(N6CCNC[C@H]6C)n4)CN(c4cc(C(C)C)ccc4C)CC5)cccc32)cc1
• InChI: InChI=1S/C38H44N6O2S/c1-24(2)29-13-12-26(4)35(20-29)42-18-16-33-32(23-42)38(43-19-17-39-21-28(43)6)41-37(40-33)31-8-7-9-34-36(31)27(5)22-44(34)47(45,46)30-14-10-25(3)11-15-30/h7-15,20,22,24,28,39H,16-19,21,23H2,1-6H3/t28-/m1/s1
• InChIKey: AHQNOIXULBAACN-MUUNZHRXSA-N
• XLogP: 6.74
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71240674) is 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2cc(C)c3c(-c4nc5c(c(N6CCNC[C@H]6C)n4)CN(c4cc(C(C)C)ccc4C)CC5)cccc32)cc1.

What is the InChIKey of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is AHQNOIXULBAACN-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H44N6O2S/c1-24(2)29-13-12-26(4)35(20-29)42-18-16-33-32(23-42)38(43-19-17-39-21-28(43)6)41-37(40-33)31-8-7-9-34-36(31)27(5)22-44(34)47(45,46)30-14-10-25(3)11-15-30/h7-15,20,22,24,28,39H,16-19,21,23H2,1-6H3/t28-/m1/s1.

What are the key properties of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 648.88 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-4-[(2R)-2-methylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71240674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).