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

C36H34N8O3S — CID 170673119

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(S(=O)(=O)N5CCCC5)cc4)C3=O)cccc12
InChIInChI=1S/C36H34N8O3S/c1-22-19-38-36(39-32-18-23(2)42(3)41-32)40-33(22)29-20-37-34-27(29)9-7-11-31(34)44-21-30-26(8-6-10-28(30)35(44)45)24-12-14-25(15-13-24)48(46,47)43-16-4-5-17-43/h6-15,18-20,37H,4-5,16-17,21H2,1-3H3,(H,38,39,40,41)
InChIKeyUOARIAHUXBJMRM-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.33
Rot. Bonds7

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one (PubChem CID 170673119) has the molecular formula C36H34N8O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-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-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one
PubChem CID170673119
Molecular FormulaC36H34N8O3S
Molecular Weight658.79 g/mol
Exact Mass658.25
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(S(=O)(=O)N5CCCC5)cc4)C3=O)cccc12
InChIInChI=1S/C36H34N8O3S/c1-22-19-38-36(39-32-18-23(2)42(3)41-32)40-33(22)29-20-37-34-27(29)9-7-11-31(34)44-21-30-26(8-6-10-28(30)35(44)45)24-12-14-25(15-13-24)48(46,47)43-16-4-5-17-43/h6-15,18-20,37H,4-5,16-17,21H2,1-3H3,(H,38,39,40,41)
InChIKeyUOARIAHUXBJMRM-UHFFFAOYSA-N
XLogP6.33
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one
CID 170673279
methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate
CID 170672770
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methyl-4-pyridinyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 170673207
4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 170673040
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]oxane-4-carboxamide
CID 170672880
3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-N-methyl-1H-indol-7-amine
CID 170715161
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;6-methoxy-N,N-dimethylpyrimidin-4-amine
CID 170715297
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 174163570
(Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide
CID 170715239
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
CID 170672755
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide
CID 170715221
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-1-yl)acetamide
CID 170673262

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-(4-pyrrolidin-1-ylsulfonylphenyl)-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-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one (CID 170673119) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-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-(4-pyrrolidin-1-ylsulfonylphenyl)-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-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(S(=O)(=O)N5CCCC5)cc4)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-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one?
The InChIKey is UOARIAHUXBJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3S/c1-22-19-38-36(39-32-18-23(2)42(3)41-32)40-33(22)29-20-37-34-27(29)9-7-11-31(34)44-21-30-26(8-6-10-28(30)35(44)45)24-12-14-25(15-13-24)48(46,47)43-16-4-5-17-43/h6-15,18-20,37H,4-5,16-17,21H2,1-3H3,(H,38,39,40,41).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one has a molecular weight of 658.79 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 170673119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).