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

C34H30N8O — CID 170673203

IUPAC4-(2,3-dihydro-1H-isoindol-5-yl)-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-c4ccc5c(c4)CNC5)C3=O)cccc12
InChIInChI=1S/C34H30N8O/c1-19-14-37-34(38-30-12-20(2)41(3)40-30)39-31(19)27-17-36-32-25(27)7-5-9-29(32)42-18-28-24(6-4-8-26(28)33(42)43)21-10-11-22-15-35-16-23(22)13-21/h4-14,17,35-36H,15-16,18H2,1-3H3,(H,37,38,39,40)
InChIKeyAEXIJTZJDNDVGQ-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.15
Rot. Bonds5

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

4-(2,3-dihydro-1H-isoindol-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170673203) has the molecular formula C34H30N8O and a molecular weight of 566.67 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindol-5-yl)-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-(2,3-dihydro-1H-isoindol-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170673203
Molecular FormulaC34H30N8O
Molecular Weight566.67 g/mol
Exact Mass566.25
IUPAC Name4-(2,3-dihydro-1H-isoindol-5-yl)-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-c4ccc5c(c4)CNC5)C3=O)cccc12
InChIInChI=1S/C34H30N8O/c1-19-14-37-34(38-30-12-20(2)41(3)40-30)39-31(19)27-17-36-32-25(27)7-5-9-29(32)42-18-28-24(6-4-8-26(28)33(42)43)21-10-11-22-15-35-16-23(22)13-21/h4-14,17,35-36H,15-16,18H2,1-3H3,(H,37,38,39,40)
InChIKeyAEXIJTZJDNDVGQ-UHFFFAOYSA-N
XLogP6.15
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1H-isoindol-5-yl)-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-(2,3-dihydro-1H-isoindol-5-yl)-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-(2,3-dihydro-1H-isoindol-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170673203) is 4-(2,3-dihydro-1H-isoindol-5-yl)-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-(2,3-dihydro-1H-isoindol-5-yl)-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-(2,3-dihydro-1H-isoindol-5-yl)-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-c4ccc5c(c4)CNC5)C3=O)cccc12.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindol-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is AEXIJTZJDNDVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O/c1-19-14-37-34(38-30-12-20(2)41(3)40-30)39-31(19)27-17-36-32-25(27)7-5-9-29(32)42-18-28-24(6-4-8-26(28)33(42)43)21-10-11-22-15-35-16-23(22)13-21/h4-14,17,35-36H,15-16,18H2,1-3H3,(H,37,38,39,40).
What are the key properties of 4-(2,3-dihydro-1H-isoindol-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-(2,3-dihydro-1H-isoindol-5-yl)-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 566.67 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindol-5-yl)-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 170673203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).