[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane

C21H24ClF4N5O — CID 155687449

IUPAC[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
SMILESCC.CN1CC(F)(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)C1
InChIInChI=1S/C19H18ClF4N5O.C2H6/c1-28-8-19(24,9-28)17(30)29-6-12-13(7-29)26-18(20)27-16(12)25-5-10-3-2-4-11(14(10)21)15(22)23;1-2/h2-4,15H,5-9H2,1H3,(H,25,26,27);1-2H3
InChIKeyZTXITWTTXYONNT-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.34
Rot. Bonds5

About [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane

[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane (PubChem CID 155687449) has the molecular formula C21H24ClF4N5O and a molecular weight of 473.90 g/mol. Its IUPAC name is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane.

Molecular Properties

Compound Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
PubChem CID155687449
Molecular FormulaC21H24ClF4N5O
Molecular Weight473.90 g/mol
Exact Mass473.16
IUPAC Name[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
SMILESCC.CN1CC(F)(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)C1
InChIInChI=1S/C19H18ClF4N5O.C2H6/c1-28-8-19(24,9-28)17(30)29-6-12-13(7-29)26-18(20)27-16(12)25-5-10-3-2-4-11(14(10)21)15(22)23;1-2/h2-4,15H,5-9H2,1H3,(H,25,26,27);1-2H3
InChIKeyZTXITWTTXYONNT-UHFFFAOYSA-N
XLogP4.34
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane with MolForge

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Related Compounds

[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 155686977
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972
2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide
CID 162762406
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;1-(3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)ethanone
CID 162763029
2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687574
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 155686525
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
[2-chloro-4-[[3-(2-hydroxyethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687994
[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 155686610
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane?
The IUPAC name of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane (CID 155687449) is [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane.
What is the SMILES notation for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane?
The canonical SMILES for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane is CC.CN1CC(F)(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)F)c4F)c3C2)C1.
What is the InChIKey of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane?
The InChIKey is ZTXITWTTXYONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N5O.C2H6/c1-28-8-19(24,9-28)17(30)29-6-12-13(7-29)26-18(20)27-16(12)25-5-10-3-2-4-11(14(10)21)15(22)23;1-2/h2-4,15H,5-9H2,1H3,(H,25,26,27);1-2H3.
What are the key properties of [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane?
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane has a molecular weight of 473.90 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane is sourced from PubChem (CID 155687449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).