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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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).