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

C23H20N6O — CID 130270640

IUPAC(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H20N6O/c1-14-3-4-15(10-24)7-20(14)29-22-26-6-5-19(28-22)16-8-17(11-25)21-18(9-16)23(2,13-30)12-27-21/h3-9,27,30H,12-13H2,1-2H3,(H,26,28,29)/t23-/m1/s1
InChIKeyZHXITFMUFDDONY-HSZRJFAPSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds4

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

(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270640) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270640
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H20N6O/c1-14-3-4-15(10-24)7-20(14)29-22-26-6-5-19(28-22)16-8-17(11-25)21-18(9-16)23(2,13-30)12-27-21/h3-9,27,30H,12-13H2,1-2H3,(H,26,28,29)/t23-/m1/s1
InChIKeyZHXITFMUFDDONY-HSZRJFAPSA-N
XLogP3.61
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271001
[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate
CID 130270482
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
(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)-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
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-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270978
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
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-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268788

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270640) is (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is ZHXITFMUFDDONY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N6O/c1-14-3-4-15(10-24)7-20(14)29-22-26-6-5-19(28-22)16-8-17(11-25)21-18(9-16)23(2,13-30)12-27-21/h3-9,27,30H,12-13H2,1-2H3,(H,26,28,29)/t23-/m1/s1.
What are the key properties of (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).