4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

C31H25ClN8O — CID 170672806

About 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672806) has the molecular formula C31H25ClN8O and a molecular weight of 561.05 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• PubChem CID: 170672806
• Molecular Formula: C31H25ClN8O
• Molecular Weight: 561.05 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(Cl)nc4)C3=O)cccc12
• InChI: InChI=1S/C31H25ClN8O/c1-17-13-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-26(32)33-14-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38)
• InChIKey: GGZJBAVSMGKDKP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.05
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672806) is 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(Cl)nc4)C3=O)cccc12.

What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The InChIKey is GGZJBAVSMGKDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN8O/c1-17-13-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-26(32)33-14-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38).

What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one has a molecular weight of 561.05 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).