2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid

C33H27N7O3 — CID 170672938

IUPAC2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(=O)O)C3=O)cccc12
InChIInChI=1S/C33H27N7O3/c1-18-15-35-33(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-22(25)11-7-13-27(30)40-17-26-21(10-6-12-23(26)31(40)41)20-8-4-5-9-24(20)32(42)43/h4-16,34H,17H2,1-3H3,(H,42,43)(H,35,36,37,38)
InChIKeyZGYCFGWJHZUVND-UHFFFAOYSA-N
MW569.63 g/mol
LogP6.24
Rot. Bonds6

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

2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid (PubChem CID 170672938) has the molecular formula C33H27N7O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid
PubChem CID170672938
Molecular FormulaC33H27N7O3
Molecular Weight569.63 g/mol
Exact Mass569.22
IUPAC Name2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(=O)O)C3=O)cccc12
InChIInChI=1S/C33H27N7O3/c1-18-15-35-33(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-22(25)11-7-13-27(30)40-17-26-21(10-6-12-23(26)31(40)41)20-8-4-5-9-24(20)32(42)43/h4-16,34H,17H2,1-3H3,(H,42,43)(H,35,36,37,38)
InChIKeyZGYCFGWJHZUVND-UHFFFAOYSA-N
XLogP6.24
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid?
The IUPAC name of 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid (CID 170672938) is 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid?
The canonical SMILES for 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4C(=O)O)C3=O)cccc12.
What is the InChIKey of 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid?
The InChIKey is ZGYCFGWJHZUVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O3/c1-18-15-35-33(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-22(25)11-7-13-27(30)40-17-26-21(10-6-12-23(26)31(40)41)20-8-4-5-9-24(20)32(42)43/h4-16,34H,17H2,1-3H3,(H,42,43)(H,35,36,37,38).
What are the key properties of 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid?
2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid has a molecular weight of 569.63 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoic acid is sourced from PubChem (CID 170672938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).