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

C23H20N6O2 — CID 130270952

IUPAC(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4CO)n3)cc21
InChIInChI=1S/C23H20N6O2/c1-23(13-31)12-27-21-17(10-25)7-16(8-18(21)23)19-4-5-26-22(28-19)29-20-6-14(9-24)2-3-15(20)11-30/h2-8,27,30-31H,11-13H2,1H3,(H,26,28,29)/t23-/m1/s1
InChIKeyXXKFXXSVLTXVJA-HSZRJFAPSA-N
MW412.45 g/mol
LogP2.80
Rot. Bonds5

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

(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270952) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270952
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4CO)n3)cc21
InChIInChI=1S/C23H20N6O2/c1-23(13-31)12-27-21-17(10-25)7-16(8-18(21)23)19-4-5-26-22(28-19)29-20-6-14(9-24)2-3-15(20)11-30/h2-8,27,30-31H,11-13H2,1H3,(H,26,28,29)/t23-/m1/s1
InChIKeyXXKFXXSVLTXVJA-HSZRJFAPSA-N
XLogP2.80
TPSA137.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
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-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270736
(3R)-5-[2-[4-fluoro-5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270775
(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270954
(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271143
(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
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
2-(4-(2-Hydroxyethyl)phenylamino)-4-(4-(2-hydroxypropan-2-yl)phenyl)pyrimidine-5-carbonitrile
CID 44430924
4-[[4-[(2,5-Dimethylphenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 53379722

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270952) is (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4CO)n3)cc21.
What is the InChIKey of (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is XXKFXXSVLTXVJA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-23(13-31)12-27-21-17(10-25)7-16(8-18(21)23)19-4-5-26-22(28-19)29-20-6-14(9-24)2-3-15(20)11-30/h2-8,27,30-31H,11-13H2,1H3,(H,26,28,29)/t23-/m1/s1.
What are the key properties of (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 412.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[5-cyano-2-(hydroxymethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).