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

C34H32N8O — CID 170672819

IUPAC4-[4-(dimethylamino)phenyl]-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(cccc4-c4ccc(N(C)C)cc4)C3=O)cccc12
InChIInChI=1S/C34H32N8O/c1-20-17-36-34(37-30-16-21(2)41(5)39-30)38-31(20)27-18-35-32-25(27)9-7-11-29(32)42-19-28-24(8-6-10-26(28)33(42)43)22-12-14-23(15-13-22)40(3)4/h6-18,35H,19H2,1-5H3,(H,36,37,38,39)
InChIKeySHEAFAHEAUFFIZ-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.61
Rot. Bonds6

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

4-[4-(dimethylamino)phenyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672819) has the molecular formula C34H32N8O and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170672819
Molecular FormulaC34H32N8O
Molecular Weight568.69 g/mol
Exact Mass568.27
IUPAC Name4-[4-(dimethylamino)phenyl]-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(cccc4-c4ccc(N(C)C)cc4)C3=O)cccc12
InChIInChI=1S/C34H32N8O/c1-20-17-36-34(37-30-16-21(2)41(5)39-30)38-31(20)27-18-35-32-25(27)9-7-11-29(32)42-19-28-24(8-6-10-26(28)33(42)43)22-12-14-23(15-13-22)40(3)4/h6-18,35H,19H2,1-5H3,(H,36,37,38,39)
InChIKeySHEAFAHEAUFFIZ-UHFFFAOYSA-N
XLogP6.61
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672819) is 4-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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(N(C)C)cc4)C3=O)cccc12.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is SHEAFAHEAUFFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O/c1-20-17-36-34(37-30-16-21(2)41(5)39-30)38-31(20)27-18-35-32-25(27)9-7-11-29(32)42-19-28-24(8-6-10-26(28)33(42)43)22-12-14-23(15-13-22)40(3)4/h6-18,35H,19H2,1-5H3,(H,36,37,38,39).
What are the key properties of 4-[4-(dimethylamino)phenyl]-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-[4-(dimethylamino)phenyl]-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 568.69 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-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 170672819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).