1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

C16H14ClFN4O2 — CID 90705199

IUPAC1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CCF)c(O)c12
InChIInChI=1S/C16H14ClFN4O2/c1-9(23)11-7-19-16(17)21-14(11)20-12-4-2-3-10-8-22(6-5-18)15(24)13(10)12/h2-4,7-8,24H,5-6H2,1H3,(H,19,20,21)
InChIKeyUKQPRYLBVKWMQC-UHFFFAOYSA-N
MW348.77 g/mol
LogP3.71
Rot. Bonds5

About 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (PubChem CID 90705199) has the molecular formula C16H14ClFN4O2 and a molecular weight of 348.77 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
PubChem CID90705199
Molecular FormulaC16H14ClFN4O2
Molecular Weight348.77 g/mol
Exact Mass348.08
IUPAC Name1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CCF)c(O)c12
InChIInChI=1S/C16H14ClFN4O2/c1-9(23)11-7-19-16(17)21-14(11)20-12-4-2-3-10-8-22(6-5-18)15(24)13(10)12/h2-4,7-8,24H,5-6H2,1H3,(H,19,20,21)
InChIKeyUKQPRYLBVKWMQC-UHFFFAOYSA-N
XLogP3.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(3-Hydroxy-2-methylisoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 90733486
CID 90803283
CID 90803283
2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 90821988
7-[[2-Chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 90923643
7-[[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91056561
7-[(2-Chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91093057
2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 91142194
2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 91155935
1-[2-Chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
CID 91294603
7-[(2-Chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91344259
1-[2-Chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
CID 91375881
1-[2-Chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
CID 91396396

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (CID 90705199) is 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CCF)c(O)c12.
What is the InChIKey of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is UKQPRYLBVKWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2/c1-9(23)11-7-19-16(17)21-14(11)20-12-4-2-3-10-8-22(6-5-18)15(24)13(10)12/h2-4,7-8,24H,5-6H2,1H3,(H,19,20,21).
What are the key properties of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 348.77 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 90705199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).