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

C32H28N8O2 — CID 170672923

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ncccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C32H28N8O2/c1-18-15-35-32(36-27-14-19(2)39(3)38-27)37-28(18)24-16-34-29-21(24)9-6-12-26(29)40-17-25-20(8-5-10-23(25)31(40)41)22-11-7-13-33-30(22)42-4/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyJSMGLZIDKSNPRE-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.95
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672923) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 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-methoxy-3-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170672923
Molecular FormulaC32H28N8O2
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ncccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C32H28N8O2/c1-18-15-35-32(36-27-14-19(2)39(3)38-27)37-28(18)24-16-34-29-21(24)9-6-12-26(29)40-17-25-20(8-5-10-23(25)31(40)41)22-11-7-13-33-30(22)42-4/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyJSMGLZIDKSNPRE-UHFFFAOYSA-N
XLogP5.95
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxy-3-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-methoxy-3-pyridinyl)-3H-isoindol-1-one (CID 170672923) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-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-methoxy-3-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-methoxy-3-pyridinyl)-3H-isoindol-1-one is COc1ncccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is JSMGLZIDKSNPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-18-15-35-32(36-27-14-19(2)39(3)38-27)37-28(18)24-16-34-29-21(24)9-6-12-26(29)40-17-25-20(8-5-10-23(25)31(40)41)22-11-7-13-33-30(22)42-4/h5-16,34H,17H2,1-4H3,(H,35,36,37,38).
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-methoxy-3-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 556.63 g/mol, XLogP of 5.95, 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-(2-methoxy-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).