2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol

C18H19BrFN7O2S — CID 143697315

IUPAC2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc(Nc3ncc(Br)c(SCCO)n3)cc2)ncc1F
InChIInChI=1S/C18H19BrFN7O2S/c19-13-9-22-18(27-16(13)30-8-7-29)25-12-3-1-11(2-4-12)24-17-23-10-14(20)15(26-17)21-5-6-28/h1-4,9-10,28-29H,5-8H2,(H,22,25,27)(H2,21,23,24,26)
InChIKeyPSYADFJINWFUIQ-UHFFFAOYSA-N
MW496.37 g/mol
LogP3.14
Rot. Bonds10

About 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol

2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol (PubChem CID 143697315) has the molecular formula C18H19BrFN7O2S and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
PubChem CID143697315
Molecular FormulaC18H19BrFN7O2S
Molecular Weight496.37 g/mol
Exact Mass495.05
IUPAC Name2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc(Nc3ncc(Br)c(SCCO)n3)cc2)ncc1F
InChIInChI=1S/C18H19BrFN7O2S/c19-13-9-22-18(27-16(13)30-8-7-29)25-12-3-1-11(2-4-12)24-17-23-10-14(20)15(26-17)21-5-6-28/h1-4,9-10,28-29H,5-8H2,(H,22,25,27)(H2,21,23,24,26)
InChIKeyPSYADFJINWFUIQ-UHFFFAOYSA-N
XLogP3.14
TPSA128.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol 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

(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
CID 59764128
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
2-(5-bromo-2-hydrazinylpyrimidin-4-yl)sulfanylethanol
CID 80921412
2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanylethanol
CID 80885067
3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
CID 58727624
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
CID 163850248
CID 163850248
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
CID 142188502

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol (CID 143697315) is 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol is OCCNc1nc(Nc2ccc(Nc3ncc(Br)c(SCCO)n3)cc2)ncc1F.
What is the InChIKey of 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol?
The InChIKey is PSYADFJINWFUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN7O2S/c19-13-9-22-18(27-16(13)30-8-7-29)25-12-3-1-11(2-4-12)24-17-23-10-14(20)15(26-17)21-5-6-28/h1-4,9-10,28-29H,5-8H2,(H,22,25,27)(H2,21,23,24,26).
What are the key properties of 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol?
2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol has a molecular weight of 496.37 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 143697315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).