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

C36H36N10O — CID 170672808

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 170672808) has the molecular formula C36H36N10O and a molecular weight of 624.75 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)-2-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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 170672808
• Molecular Formula: C36H36N10O
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.31
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cc(N5CCN(C)CC5)ccn4)C3=O)cccc12
• InChI: InChI=1S/C36H36N10O/c1-22-19-39-36(40-32-17-23(2)44(4)42-32)41-33(22)28-20-38-34-26(28)8-6-10-31(34)46-21-29-25(7-5-9-27(29)35(46)47)30-18-24(11-12-37-30)45-15-13-43(3)14-16-45/h5-12,17-20,38H,13-16,21H2,1-4H3,(H,39,40,41,42)
• InChIKey: PGQINJOWMIXPKZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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-[4-(4-methylpiperazin-1-yl)-2-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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 170672808) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)-2-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-[4-(4-methylpiperazin-1-yl)-2-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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cc(N5CCN(C)CC5)ccn4)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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is PGQINJOWMIXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N10O/c1-22-19-39-36(40-32-17-23(2)44(4)42-32)41-33(22)28-20-38-34-26(28)8-6-10-31(34)46-21-29-25(7-5-9-27(29)35(46)47)30-18-24(11-12-37-30)45-15-13-43(3)14-16-45/h5-12,17-20,38H,13-16,21H2,1-4H3,(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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 624.75 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 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-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 170672808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).