5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen

C23H21FN6 — CID 163449381

IUPAC5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21.[H][H]
InChIInChI=1S/C23H19FN6.H2/c1-23(2)12-28-21-14(11-25)7-13(8-17(21)23)18-4-6-27-22(29-18)30-20-10-15(24)9-19-16(20)3-5-26-19;/h3-10,26,28H,12H2,1-2H3,(H,27,29,30);1H
InChIKeyBFHOZCAOIRPMRH-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.33
Rot. Bonds3

About 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen

5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen (PubChem CID 163449381) has the molecular formula C23H21FN6 and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen
PubChem CID163449381
Molecular FormulaC23H21FN6
Molecular Weight400.46 g/mol
Exact Mass400.18
IUPAC Name5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21.[H][H]
InChIInChI=1S/C23H19FN6.H2/c1-23(2)12-28-21-14(11-25)7-13(8-17(21)23)18-4-6-27-22(29-18)30-20-10-15(24)9-19-16(20)3-5-26-19;/h3-10,26,28H,12H2,1-2H3,(H,27,29,30);1H
InChIKeyBFHOZCAOIRPMRH-UHFFFAOYSA-N
XLogP5.33
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 138580656
5-[2-[5-chloro-2-methoxy-4-(methoxymethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130270693
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271001
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 163682083
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271030
3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
CID 130271098
(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268923
5-[2-[[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146572459

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen?
The IUPAC name of 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen (CID 163449381) is 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen.
What is the SMILES notation for 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen?
The canonical SMILES for 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen is CC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21.[H][H].
What is the InChIKey of 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen?
The InChIKey is BFHOZCAOIRPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6.H2/c1-23(2)12-28-21-14(11-25)7-13(8-17(21)23)18-4-6-27-22(29-18)30-20-10-15(24)9-19-16(20)3-5-26-19;/h3-10,26,28H,12H2,1-2H3,(H,27,29,30);1H.
What are the key properties of 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen?
5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen has a molecular weight of 400.46 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile;molecular hydrogen is sourced from PubChem (CID 163449381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).