5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H24N6O — CID 130271001

IUPAC5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C(C)(C)O)CN3)n1
InChIInChI=1S/C25H24N6O/c1-15-5-6-16(12-26)9-21(15)31-23-28-8-7-20(30-23)17-10-18(13-27)22-19(11-17)25(4,14-29-22)24(2,3)32/h5-11,29,32H,14H2,1-4H3,(H,28,30,31)
InChIKeyDXYBDQNLJJCDQH-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.39
Rot. Bonds4

About 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271001) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271001
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C(C)(C)O)CN3)n1
InChIInChI=1S/C25H24N6O/c1-15-5-6-16(12-26)9-21(15)31-23-28-8-7-20(30-23)17-10-18(13-27)22-19(11-17)25(4,14-29-22)24(2,3)32/h5-11,29,32H,14H2,1-4H3,(H,28,30,31)
InChIKeyDXYBDQNLJJCDQH-UHFFFAOYSA-N
XLogP4.39
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate
CID 130270482
[(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate
CID 130271045
(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268788
5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271158
tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate
CID 130270822
(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
(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-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270978
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271001) is 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C(C)(C)O)CN3)n1.
What is the InChIKey of 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is DXYBDQNLJJCDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-15-5-6-16(12-26)9-21(15)31-23-28-8-7-20(30-23)17-10-18(13-27)22-19(11-17)25(4,14-29-22)24(2,3)32/h5-11,29,32H,14H2,1-4H3,(H,28,30,31).
What are the key properties of 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).