2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione

C26H20FN7O2 — CID 170672866

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3C(=O)c4cccc(F)c4C3=O)cccc12
InChIInChI=1S/C26H20FN7O2/c1-13-11-29-26(30-20-10-14(2)33(3)32-20)31-22(13)17-12-28-23-15(17)6-5-9-19(23)34-24(35)16-7-4-8-18(27)21(16)25(34)36/h4-12,28H,1-3H3,(H,29,30,31,32)
InChIKeyOZELFGSQLIHTIH-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.66
Rot. Bonds4

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione (PubChem CID 170672866) has the molecular formula C26H20FN7O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione
PubChem CID170672866
Molecular FormulaC26H20FN7O2
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3C(=O)c4cccc(F)c4C3=O)cccc12
InChIInChI=1S/C26H20FN7O2/c1-13-11-29-26(30-20-10-14(2)33(3)32-20)31-22(13)17-12-28-23-15(17)6-5-9-19(23)34-24(35)16-7-4-8-18(27)21(16)25(34)36/h4-12,28H,1-3H3,(H,29,30,31,32)
InChIKeyOZELFGSQLIHTIH-UHFFFAOYSA-N
XLogP4.66
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599193
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024301
N-(5-((2-(2,2-Dimethylpyrrolidin-1-yl)ethyl)carbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283395
CID 71451818
CID 71451818
2-[(1S)-1-[[5-(1H-indol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775800
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxamide
CID 146646636
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599189
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599192
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71450038

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-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione (CID 170672866) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3C(=O)c4cccc(F)c4C3=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-fluoroisoindole-1,3-dione?
The InChIKey is OZELFGSQLIHTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O2/c1-13-11-29-26(30-20-10-14(2)33(3)32-20)31-22(13)17-12-28-23-15(17)6-5-9-19(23)34-24(35)16-7-4-8-18(27)21(16)25(34)36/h4-12,28H,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-fluoroisoindole-1,3-dione has a molecular weight of 481.49 g/mol, XLogP of 4.66, 4 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-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170672866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).