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

C23H19FN6 — CID 138580935

IUPAC5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21
InChIInChI=1S/C23H19FN6/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)
InChIKeyAZBIJAQAHYQQJX-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.08
Rot. Bonds3

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

5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580935) has the molecular formula C23H19FN6 and a molecular weight of 398.45 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 Properties

Compound Name5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580935
Molecular FormulaC23H19FN6
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Name5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21
InChIInChI=1S/C23H19FN6/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)
InChIKeyAZBIJAQAHYQQJX-UHFFFAOYSA-N
XLogP5.08
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile (CID 138580935) is 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile.
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?
The canonical SMILES for 5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile is CC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc21.
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?
The InChIKey is AZBIJAQAHYQQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6/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).
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?
5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 5.08, 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 is sourced from PubChem (CID 138580935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).