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

C38H34N8O3 — CID 170672873

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one (PubChem CID 170672873) has the molecular formula C38H34N8O3 and a molecular weight of 650.74 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-oxopiperidine-1-carbonyl)phenyl]-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-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one
• PubChem CID: 170672873
• Molecular Formula: C38H34N8O3
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C(=O)N5CCC(=O)CC5)cc4)C3=O)cccc12
• InChI: InChI=1S/C38H34N8O3/c1-22-19-40-38(41-33-18-23(2)44(3)43-33)42-34(22)30-20-39-35-28(30)7-5-9-32(35)46-21-31-27(6-4-8-29(31)37(46)49)24-10-12-25(13-11-24)36(48)45-16-14-26(47)15-17-45/h4-13,18-20,39H,14-17,21H2,1-3H3,(H,40,41,42,43)
• InChIKey: YHKCSLVJKJQVLC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	6.35
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]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-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-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one (CID 170672873) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-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-oxopiperidine-1-carbonyl)phenyl]-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-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C(=O)N5CCC(=O)CC5)cc4)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-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one?

The InChIKey is YHKCSLVJKJQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O3/c1-22-19-40-38(41-33-18-23(2)44(3)43-33)42-34(22)30-20-39-35-28(30)7-5-9-32(35)46-21-31-27(6-4-8-29(31)37(46)49)24-10-12-25(13-11-24)36(48)45-16-14-26(47)15-17-45/h4-13,18-20,39H,14-17,21H2,1-3H3,(H,40,41,42,43).

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-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one?

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one has a molecular weight of 650.74 g/mol, XLogP of 6.35, 6 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]-4-[4-(4-oxopiperidine-1-carbonyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170672873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).