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

C23H19FN6O — CID 130270736

IUPAC(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(F)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H19FN6O/c1-13-5-18(24)15(9-25)8-20(13)30-22-27-4-3-19(29-22)14-6-16(10-26)21-17(7-14)23(2,12-31)11-28-21/h3-8,28,31H,11-12H2,1-2H3,(H,27,29,30)/t23-/m1/s1
InChIKeyJCPCWYAQEJPIPJ-HSZRJFAPSA-N
MW414.44 g/mol
LogP3.75
Rot. Bonds4

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

(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270736) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270736
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(F)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H19FN6O/c1-13-5-18(24)15(9-25)8-20(13)30-22-27-4-3-19(29-22)14-6-16(10-26)21-17(7-14)23(2,12-31)11-28-21/h3-8,28,31H,11-12H2,1-2H3,(H,27,29,30)/t23-/m1/s1
InChIKeyJCPCWYAQEJPIPJ-HSZRJFAPSA-N
XLogP3.75
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
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
2-(4-(2-Hydroxyethyl)phenylamino)-4-phenylpyrimidine-5-carbonitrile
CID 18516919
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-[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
4-(4-(2-Aminopropan-2-yl)phenyl)-2-(4-(2-hydroxyethyl)phenylamino)pyrimidine-5-carbonitrile
CID 44430906
2-(4-(2-hydroxyethyl)phenylamino)-4-(1H-indol-5-yl)pyrimidine-5-carbonitrile
CID 44430913
4-[[4-[(4-Tert-butylphenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56657910
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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270736) is (3R)-5-[2-(5-cyano-4-fluoro-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-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1cc(F)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is JCPCWYAQEJPIPJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-13-5-18(24)15(9-25)8-20(13)30-22-27-4-3-19(29-22)14-6-16(10-26)21-17(7-14)23(2,12-31)11-28-21/h3-8,28,31H,11-12H2,1-2H3,(H,27,29,30)/t23-/m1/s1.
What are the key properties of (3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.75, 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-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).