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

C32H40N6O2S — CID 71240517

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

2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71240517) has the molecular formula C32H40N6O2S and a molecular weight of 572.78 g/mol. Its IUPAC name is 2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-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-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 71240517
• Molecular Formula: C32H40N6O2S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.29
• IUPAC Name: 2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1ccc(C(C)C)cc1N1CCc2nc(-c3cccc4[nH]cc(C)c34)nc(N3CCN(S(C)(=O)=O)[C@H](C)C3)c2C1
• InChI: InChI=1S/C32H40N6O2S/c1-20(2)24-11-10-21(3)29(16-24)36-13-12-27-26(19-36)32(37-14-15-38(23(5)18-37)41(6,39)40)35-31(34-27)25-8-7-9-28-30(25)22(4)17-33-28/h7-11,16-17,20,23,33H,12-15,18-19H2,1-6H3/t23-/m1/s1
• InChIKey: PRJRCPDEPCTTAS-HSZRJFAPSA-N
• XLogP: 5.40
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-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-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71240517) is 2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-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-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-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-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccc(C(C)C)cc1N1CCc2nc(-c3cccc4[nH]cc(C)c34)nc(N3CCN(S(C)(=O)=O)[C@H](C)C3)c2C1.

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

The InChIKey is PRJRCPDEPCTTAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40N6O2S/c1-20(2)24-11-10-21(3)29(16-24)36-13-12-27-26(19-36)32(37-14-15-38(23(5)18-37)41(6,39)40)35-31(34-27)25-8-7-9-28-30(25)22(4)17-33-28/h7-11,16-17,20,23,33H,12-15,18-19H2,1-6H3/t23-/m1/s1.

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

2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 572.78 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1H-indol-4-yl)-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71240517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).