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

C24H25N5O — CID 163682083

IUPAC(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccc(C)cc4OC)n3)cc21
InChIInChI=1S/C24H25N5O/c1-5-24(3)14-27-22-17(13-25)11-16(12-18(22)24)19-8-9-26-23(28-19)29-20-7-6-15(2)10-21(20)30-4/h6-12,27H,5,14H2,1-4H3,(H,26,28,29)/t24-/m0/s1
InChIKeyJLQWPMXRBKFEGY-DEOSSOPVSA-N
MW399.50 g/mol
LogP5.17
Rot. Bonds5

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

(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 163682083) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID163682083
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccc(C)cc4OC)n3)cc21
InChIInChI=1S/C24H25N5O/c1-5-24(3)14-27-22-17(13-25)11-16(12-18(22)24)19-8-9-26-23(28-19)29-20-7-6-15(2)10-21(20)30-4/h6-12,27H,5,14H2,1-4H3,(H,26,28,29)/t24-/m0/s1
InChIKeyJLQWPMXRBKFEGY-DEOSSOPVSA-N
XLogP5.17
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-[2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270832
3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580874
5-[2-[5-chloro-2-methoxy-4-(methoxymethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130270693
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-5-methyl-2-(2-methylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130269031
(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-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
(3R)-5-[2-[[6-(2-ethylbutoxy)-2,5-dimethyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268754

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 163682083) is (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is CC[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccc(C)cc4OC)n3)cc21.
What is the InChIKey of (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is JLQWPMXRBKFEGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N5O/c1-5-24(3)14-27-22-17(13-25)11-16(12-18(22)24)19-8-9-26-23(28-19)29-20-7-6-15(2)10-21(20)30-4/h6-12,27H,5,14H2,1-4H3,(H,26,28,29)/t24-/m0/s1.
What are the key properties of (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 163682083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).