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

C34H28N8O — CID 170673190

IUPAC4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(C#Cc5ccc(N)cc5)cccc4C3=O)cccc12
InChIInChI=1S/C34H28N8O/c1-20-17-37-34(38-30-16-21(2)41(3)40-30)39-31(20)27-18-36-32-25(27)7-5-9-29(32)42-19-28-23(6-4-8-26(28)33(42)43)13-10-22-11-14-24(35)15-12-22/h4-9,11-12,14-18,36H,19,35H2,1-3H3,(H,37,38,39,40)
InChIKeyIYXRWTUKUIIYNU-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.86
Rot. Bonds4

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

4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170673190) has the molecular formula C34H28N8O and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170673190
Molecular FormulaC34H28N8O
Molecular Weight564.65 g/mol
Exact Mass564.24
IUPAC Name4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(C#Cc5ccc(N)cc5)cccc4C3=O)cccc12
InChIInChI=1S/C34H28N8O/c1-20-17-37-34(38-30-16-21(2)41(3)40-30)39-31(20)27-18-36-32-25(27)7-5-9-29(32)42-19-28-23(6-4-8-26(28)33(42)43)13-10-22-11-14-24(35)15-12-22/h4-9,11-12,14-18,36H,19,35H2,1-3H3,(H,37,38,39,40)
InChIKeyIYXRWTUKUIIYNU-UHFFFAOYSA-N
XLogP5.86
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethynyl]-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-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170673190) is 4-[2-(4-aminophenyl)ethynyl]-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-[2-(4-aminophenyl)ethynyl]-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-[2-(4-aminophenyl)ethynyl]-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(C#Cc5ccc(N)cc5)cccc4C3=O)cccc12.
What is the InChIKey of 4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is IYXRWTUKUIIYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8O/c1-20-17-37-34(38-30-16-21(2)41(3)40-30)39-31(20)27-18-36-32-25(27)7-5-9-29(32)42-19-28-23(6-4-8-26(28)33(42)43)13-10-22-11-14-24(35)15-12-22/h4-9,11-12,14-18,36H,19,35H2,1-3H3,(H,37,38,39,40).
What are the key properties of 4-[2-(4-aminophenyl)ethynyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-[2-(4-aminophenyl)ethynyl]-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 564.65 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethynyl]-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 170673190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).