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

C30H25N7OS — CID 170673091

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccsc4)C3=O)cccc12
InChIInChI=1S/C30H25N7OS/c1-17-13-32-30(33-26-12-18(2)36(3)35-26)34-27(17)23-14-31-28-21(23)7-5-9-25(28)37-15-24-20(19-10-11-39-16-19)6-4-8-22(24)29(37)38/h4-14,16,31H,15H2,1-3H3,(H,32,33,34,35)
InChIKeyZAYJQMOMDZEJKA-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.61
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one (PubChem CID 170673091) has the molecular formula C30H25N7OS and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-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-thiophen-3-yl-3H-isoindol-1-one
PubChem CID170673091
Molecular FormulaC30H25N7OS
Molecular Weight531.65 g/mol
Exact Mass531.18
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccsc4)C3=O)cccc12
InChIInChI=1S/C30H25N7OS/c1-17-13-32-30(33-26-12-18(2)36(3)35-26)34-27(17)23-14-31-28-21(23)7-5-9-25(28)37-15-24-20(19-10-11-39-16-19)6-4-8-22(24)29(37)38/h4-14,16,31H,15H2,1-3H3,(H,32,33,34,35)
InChIKeyZAYJQMOMDZEJKA-UHFFFAOYSA-N
XLogP6.61
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.61
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-thiophen-3-yl-3H-isoindol-1-one with MolForge

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Related Compounds

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CID 121249676
US10100058, Example 105
CID 134540034
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
US10100058, Example 1
CID 134539527
US10100058, Example 36
CID 134539804
1-propan-2-yl-N-pyrimidin-5-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
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N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-thiophen-3-yl-1H-indole-2-carboxamide
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US10100058, Example 334
CID 134539766
5-(5-ethylthiophen-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000338
N-(3-carbamoylphenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24581405
1-(propan-2-yl)-N-(pyridin-3-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 40103367
3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524104

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-thiophen-3-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-thiophen-3-yl-3H-isoindol-1-one (CID 170673091) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-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-thiophen-3-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-thiophen-3-yl-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccsc4)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one?
The InChIKey is ZAYJQMOMDZEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7OS/c1-17-13-32-30(33-26-12-18(2)36(3)35-26)34-27(17)23-14-31-28-21(23)7-5-9-25(28)37-15-24-20(19-10-11-39-16-19)6-4-8-22(24)29(37)38/h4-14,16,31H,15H2,1-3H3,(H,32,33,34,35).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-thiophen-3-yl-3H-isoindol-1-one has a molecular weight of 531.65 g/mol, XLogP of 6.61, 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-thiophen-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 170673091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).