(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol

C20H23BrFN7O2S — CID 59764128

IUPAC(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3ncc(F)c(NCCO)n3)cc2)ncc1Br
InChIInChI=1S/C20H23BrFN7O2S/c1-11(31)12(2)32-18-15(21)9-24-20(29-18)27-14-5-3-13(4-6-14)26-19-25-10-16(22)17(28-19)23-7-8-30/h3-6,9-12,30-31H,7-8H2,1-2H3,(H,24,27,29)(H2,23,25,26,28)/t11-,12-/m1/s1
InChIKeyWXMPIHXFDSDYST-VXGBXAGGSA-N
MW524.42 g/mol
LogP3.92
Rot. Bonds10

About (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol

(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol (PubChem CID 59764128) has the molecular formula C20H23BrFN7O2S and a molecular weight of 524.42 g/mol. Its IUPAC name is (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
PubChem CID59764128
Molecular FormulaC20H23BrFN7O2S
Molecular Weight524.42 g/mol
Exact Mass523.08
IUPAC Name(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3ncc(F)c(NCCO)n3)cc2)ncc1Br
InChIInChI=1S/C20H23BrFN7O2S/c1-11(31)12(2)32-18-15(21)9-24-20(29-18)27-14-5-3-13(4-6-14)26-19-25-10-16(22)17(28-19)23-7-8-30/h3-6,9-12,30-31H,7-8H2,1-2H3,(H,24,27,29)(H2,23,25,26,28)/t11-,12-/m1/s1
InChIKeyWXMPIHXFDSDYST-VXGBXAGGSA-N
XLogP3.92
TPSA128.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
CID 143697315
(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
(2R,3R)-3-[5-bromo-2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
CID 59764066
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772815
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
5-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138236
4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
CID 142188502
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The IUPAC name of (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) is (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The canonical SMILES for (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol is C[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc(Nc3ncc(F)c(NCCO)n3)cc2)ncc1Br.
What is the InChIKey of (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The InChIKey is WXMPIHXFDSDYST-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H23BrFN7O2S/c1-11(31)12(2)32-18-15(21)9-24-20(29-18)27-14-5-3-13(4-6-14)26-19-25-10-16(22)17(28-19)23-7-8-30/h3-6,9-12,30-31H,7-8H2,1-2H3,(H,24,27,29)(H2,23,25,26,28)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol has a molecular weight of 524.42 g/mol, XLogP of 3.92, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 59764128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).