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

C31H27N7OS — CID 170673169

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one
SMILESCc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)s1
InChIInChI=1S/C31H27N7OS/c1-17-14-33-31(34-27-13-18(2)37(4)36-27)35-28(17)23-15-32-29-21(23)8-6-10-25(29)38-16-24-20(26-12-11-19(3)40-26)7-5-9-22(24)30(38)39/h5-15,32H,16H2,1-4H3,(H,33,34,35,36)
InChIKeyQTRHZHQMRONIBA-UHFFFAOYSA-N
MW545.67 g/mol
LogP6.92
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one (PubChem CID 170673169) has the molecular formula C31H27N7OS and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3H-isoindol-1-one
PubChem CID170673169
Molecular FormulaC31H27N7OS
Molecular Weight545.67 g/mol
Exact Mass545.20
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one
SMILESCc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)s1
InChIInChI=1S/C31H27N7OS/c1-17-14-33-31(34-27-13-18(2)37(4)36-27)35-28(17)23-15-32-29-21(23)8-6-10-25(29)38-16-24-20(26-12-11-19(3)40-26)7-5-9-22(24)30(38)39/h5-15,32H,16H2,1-4H3,(H,33,34,35,36)
InChIKeyQTRHZHQMRONIBA-UHFFFAOYSA-N
XLogP6.92
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 56.92
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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3H-isoindol-1-one (CID 170673169) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3H-isoindol-1-one is Cc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)s1.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one?
The InChIKey is QTRHZHQMRONIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7OS/c1-17-14-33-31(34-27-13-18(2)37(4)36-27)35-28(17)23-15-32-29-21(23)8-6-10-25(29)38-16-24-20(26-12-11-19(3)40-26)7-5-9-22(24)30(38)39/h5-15,32H,16H2,1-4H3,(H,33,34,35,36).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methylthiophen-2-yl)-3H-isoindol-1-one has a molecular weight of 545.67 g/mol, XLogP of 6.92, 5 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-(5-methylthiophen-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).