7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

C17H16ClF3N4O — CID 90923643

IUPAC7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3C(C)(F)F)c2c(O)n1CCF
InChIInChI=1S/C17H16ClF3N4O/c1-9-10-4-3-5-12(13(10)15(26)25(9)7-6-19)23-14-11(17(2,20)21)8-22-16(18)24-14/h3-5,8,26H,6-7H2,1-2H3,(H,22,23,24)
InChIKeyDEMWHEKYKJLUIG-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.92
Rot. Bonds5

About 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (PubChem CID 90923643) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.

Molecular Properties

Compound Name7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
PubChem CID90923643
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3C(C)(F)F)c2c(O)n1CCF
InChIInChI=1S/C17H16ClF3N4O/c1-9-10-4-3-5-12(13(10)15(26)25(9)7-6-19)23-14-11(17(2,20)21)8-22-16(18)24-14/h3-5,8,26H,6-7H2,1-2H3,(H,22,23,24)
InChIKeyDEMWHEKYKJLUIG-UHFFFAOYSA-N
XLogP4.92
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol with MolForge

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Related Compounds

1-((3-(Diethylamino)propyl)amino)-4,5-dimethyl-5H-pyrido(4,3-b)indol-8-ol
CID 183284
5H-Pyrido(4,3-b)indol-8-ol, 1-((3-(dimethylamino)propyl)amino)-4,5-dimethyl-
CID 183285
1-[4-(Diethylamino)butylamino]-4,5-dimethylpyrido[4,3-b]indol-8-ol
CID 183298
2,6-Difluoro-4-[[7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 164625369
1-((3-(Dimethylamino)propyl)amino)-5-methyl-5H-pyrido(4,3-b)indol-8-ol
CID 181400
3-[3-[3-(Trifluoromethyl)anilino]imidazo[1,2-a]pyrimidin-2-yl]phenol
CID 15987944
2-[2-Amino-5-(1-ethylindol-4-yl)pyrimidin-4-yl]phenol
CID 136000660
[1-[6-(Aminomethyl)pyrimidin-4-yl]indol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 135185984
US11839613, Example 307
CID 150232897
[5-Amino-2-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]phenyl]methanol
CID 156105843
2-[3-[3-(Trifluoromethyl)anilino]imidazo[1,2-a]pyrimidin-2-yl]phenol
CID 20851758
3-(4-amino-2-chloro-pyrimidin-5-yl)-1H-indol-4-ol
CID 56663451

Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The IUPAC name of 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (CID 90923643) is 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.
What is the SMILES notation for 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The canonical SMILES for 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is Cc1c2cccc(Nc3nc(Cl)ncc3C(C)(F)F)c2c(O)n1CCF.
What is the InChIKey of 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The InChIKey is DEMWHEKYKJLUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-9-10-4-3-5-12(13(10)15(26)25(9)7-6-19)23-14-11(17(2,20)21)8-22-16(18)24-14/h3-5,8,26H,6-7H2,1-2H3,(H,22,23,24).
What are the key properties of 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol has a molecular weight of 384.79 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is sourced from PubChem (CID 90923643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).