3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide

C24H24N6O2 — CID 130270547

IUPAC3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIInChI=1S/C24H24N6O2/c1-14-4-5-15(22(32)26-3)10-20(14)30-23-27-7-6-19(29-23)16-8-17(11-25)21-18(9-16)24(2,13-31)12-28-21/h4-10,28,31H,12-13H2,1-3H3,(H,26,32)(H,27,29,30)/t24-/m1/s1
InChIKeyAZLAULHUEAUCSF-XMMPIXPASA-N
MW428.50 g/mol
LogP3.10
Rot. Bonds5

About 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide

3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide (PubChem CID 130270547) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
PubChem CID130270547
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIInChI=1S/C24H24N6O2/c1-14-4-5-15(22(32)26-3)10-20(14)30-23-27-7-6-19(29-23)16-8-17(11-25)21-18(9-16)24(2,13-31)12-28-21/h4-10,28,31H,12-13H2,1-3H3,(H,26,32)(H,27,29,30)/t24-/m1/s1
InChIKeyAZLAULHUEAUCSF-XMMPIXPASA-N
XLogP3.10
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide with MolForge

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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
5-tert-Butyl-2-(2-(hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)isoindolin-1-one
CID 56928445
(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)-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
US8962609, Dmx-44
CID 56646630
US8962609, Dmx-45
CID 56646631
US8962609, Dmx-42
CID 66685401
1-[5-[5-(ethylamino)-2-fluorophenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659839
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 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide (CID 130270547) is 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1.
What is the InChIKey of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is AZLAULHUEAUCSF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14-4-5-15(22(32)26-3)10-20(14)30-23-27-7-6-19(29-23)16-8-17(11-25)21-18(9-16)24(2,13-31)12-28-21/h4-10,28,31H,12-13H2,1-3H3,(H,26,32)(H,27,29,30)/t24-/m1/s1.
What are the key properties of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?
3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 428.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 130270547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).