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

C33H29N7O2 — CID 170673174

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C33H29N7O2/c1-19-16-35-33(36-29-15-20(2)39(3)38-29)37-30(19)25-17-34-31-23(25)11-8-13-27(31)40-18-26-21(10-7-12-24(26)32(40)41)22-9-5-6-14-28(22)42-4/h5-17,34H,18H2,1-4H3,(H,35,36,37,38)
InChIKeyFSYXQTAFQSAZIF-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.55
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxyphenyl)-3H-isoindol-1-one (PubChem CID 170673174) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 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-methoxyphenyl)-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-methoxyphenyl)-3H-isoindol-1-one
PubChem CID170673174
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C33H29N7O2/c1-19-16-35-33(36-29-15-20(2)39(3)38-29)37-30(19)25-17-34-31-23(25)11-8-13-27(31)40-18-26-21(10-7-12-24(26)32(40)41)22-9-5-6-14-28(22)42-4/h5-17,34H,18H2,1-4H3,(H,35,36,37,38)
InChIKeyFSYXQTAFQSAZIF-UHFFFAOYSA-N
XLogP6.55
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

example 19 [US8084472]
CID 11305809
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
CID 16113245
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(2-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024497
N-[(1R)-1-[5-[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 66788278
US11866405, Example 22
CID 163396268
US11866405, Example 69
CID 163396321
US11866405, Example 2
CID 163396372
(R)-N-((4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)(1H-indol-3-yl)methyl)picolinamide
CID 44445600
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide
CID 16113124
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)picolinamide
CID 16113246
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
(2-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53318283

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-methoxyphenyl)-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-methoxyphenyl)-3H-isoindol-1-one (CID 170673174) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3H-isoindol-1-one is COc1ccccc1-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-methoxyphenyl)-3H-isoindol-1-one?
The InChIKey is FSYXQTAFQSAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-19-16-35-33(36-29-15-20(2)39(3)38-29)37-30(19)25-17-34-31-23(25)11-8-13-27(31)40-18-26-21(10-7-12-24(26)32(40)41)22-9-5-6-14-28(22)42-4/h5-17,34H,18H2,1-4H3,(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-methoxyphenyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methoxyphenyl)-3H-isoindol-1-one has a molecular weight of 555.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 170673174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).