2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one

C35H34N10O — CID 170672975

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672975) has the molecular formula C35H34N10O and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one
• PubChem CID: 170672975
• Molecular Formula: C35H34N10O
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.29
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(N5CCNCC5)c4)C3=O)cccc12
• InChI: InChI=1S/C35H34N10O/c1-21-18-39-35(40-30-16-22(2)43(3)42-30)41-32(21)27-19-38-33-25(27)7-5-9-29(33)45-20-28-24(6-4-8-26(28)34(45)46)23-10-11-37-31(17-23)44-14-12-36-13-15-44/h4-11,16-19,36,38H,12-15,20H2,1-3H3,(H,39,40,41,42)
• InChIKey: WESLDYKUQNQVAO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 119.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one (CID 170672975) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(N5CCNCC5)c4)C3=O)cccc12.

What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one?

The InChIKey is WESLDYKUQNQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O/c1-21-18-39-35(40-30-16-22(2)43(3)42-30)41-32(21)27-19-38-33-25(27)7-5-9-29(33)45-20-28-24(6-4-8-26(28)34(45)46)23-10-11-37-31(17-23)44-14-12-36-13-15-44/h4-11,16-19,36,38H,12-15,20H2,1-3H3,(H,39,40,41,42).

What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one?

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one has a molecular weight of 610.73 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-yl-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).