5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C23H21FN6O — CID 138580769

IUPAC5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4F)CCN5)n3)cc21
InChIInChI=1S/C23H21FN6O/c1-23(12-31)11-28-21-14(10-25)8-13(9-16(21)23)17-5-7-27-22(29-17)30-19-3-2-18-15(20(19)24)4-6-26-18/h2-3,5,7-9,26,28,31H,4,6,11-12H2,1H3,(H,27,29,30)
InChIKeyKCKACAOZBIAFHF-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.54
Rot. Bonds4

About 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580769) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580769
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4F)CCN5)n3)cc21
InChIInChI=1S/C23H21FN6O/c1-23(12-31)11-28-21-14(10-25)8-13(9-16(21)23)17-5-7-27-22(29-17)30-19-3-2-18-15(20(19)24)4-6-26-18/h2-3,5,7-9,26,28,31H,4,6,11-12H2,1H3,(H,27,29,30)
InChIKeyKCKACAOZBIAFHF-UHFFFAOYSA-N
XLogP3.54
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-5-[2-[5-[dideuterio(hydroxy)methyl]-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145976657
3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
CID 130270547
(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270736
(3R)-5-[2-[4-fluoro-5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270775
(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270952
(3R)-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271145
(R)-5-(2-((5-Cyano-2-methyl-4-(2-morpholinoethyl)phenyl)amino)pyrimidin-4-yl)-3-(hydroxymethyl)-3-methylindoline-7-carbonitrile
CID 130271227
(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427885
2-(4-(2-hydroxyethyl)phenylamino)-4-(1H-indol-5-yl)pyrimidine-5-carbonitrile
CID 44430913
5-[2-[[1-[2-(Dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580795
5-[2-[(1-Acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580860
(3R)-5-[5-fluoro-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580926

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580769) is 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4F)CCN5)n3)cc21.
What is the InChIKey of 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is KCKACAOZBIAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-23(12-31)11-28-21-14(10-25)8-13(9-16(21)23)17-5-7-27-22(29-17)30-19-3-2-18-15(20(19)24)4-6-26-18/h2-3,5,7-9,26,28,31H,4,6,11-12H2,1H3,(H,27,29,30).
What are the key properties of 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).