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

C31H33N9O — CID 170672895

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 170672895) has the molecular formula C31H33N9O and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(4-methylpiperazin-1-yl)-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]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 170672895
• Molecular Formula: C31H33N9O
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(N5CCN(C)CC5)c4C3=O)cccc12
• InChI: InChI=1S/C31H33N9O/c1-19-16-33-31(34-26-15-20(2)38(4)36-26)35-28(19)23-17-32-29-22(23)8-6-10-25(29)40-18-21-7-5-9-24(27(21)30(40)41)39-13-11-37(3)12-14-39/h5-10,15-17,32H,11-14,18H2,1-4H3,(H,33,34,35,36)
• InChIKey: MNORLOPUHGJLAU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-7-(4-methylpiperazin-1-yl)-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]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (CID 170672895) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(4-methylpiperazin-1-yl)-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]-7-(4-methylpiperazin-1-yl)-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]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cccc(N5CCN(C)CC5)c4C3=O)cccc12.

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

The InChIKey is MNORLOPUHGJLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O/c1-19-16-33-31(34-26-15-20(2)38(4)36-26)35-28(19)23-17-32-29-22(23)8-6-10-25(29)40-18-21-7-5-9-24(27(21)30(40)41)39-13-11-37(3)12-14-39/h5-10,15-17,32H,11-14,18H2,1-4H3,(H,33,34,35,36).

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 547.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170672895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).