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

C20H25BrN8O2 — CID 59764119

IUPAC(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(Nc3nccc(NCCO)n3)cc2)ncc1Br
InChIInChI=1S/C20H25BrN8O2/c1-12(13(2)31)25-18-16(21)11-24-20(29-18)27-15-5-3-14(4-6-15)26-19-23-8-7-17(28-19)22-9-10-30/h3-8,11-13,30-31H,9-10H2,1-2H3,(H2,22,23,26,28)(H2,24,25,27,29)/t12-,13-/m1/s1
InChIKeySEETXJZHCZOIAM-CHWSQXEVSA-N
MW489.38 g/mol
LogP3.10
Rot. Bonds10

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

(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59764119) has the molecular formula C20H25BrN8O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59764119
Molecular FormulaC20H25BrN8O2
Molecular Weight489.38 g/mol
Exact Mass488.13
IUPAC Name(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(Nc3nccc(NCCO)n3)cc2)ncc1Br
InChIInChI=1S/C20H25BrN8O2/c1-12(13(2)31)25-18-16(21)11-24-20(29-18)27-15-5-3-14(4-6-15)26-19-23-8-7-17(28-19)22-9-10-30/h3-8,11-13,30-31H,9-10H2,1-2H3,(H2,22,23,26,28)(H2,24,25,27,29)/t12-,13-/m1/s1
InChIKeySEETXJZHCZOIAM-CHWSQXEVSA-N
XLogP3.10
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
(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
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
(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
(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol
CID 90654060
4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
CID 142188502
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
2-[[2-(3,4-difluoroanilino)pyrimidin-4-yl]amino]ethanol
CID 134158221

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59764119) is (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol is C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(Nc3nccc(NCCO)n3)cc2)ncc1Br.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is SEETXJZHCZOIAM-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H25BrN8O2/c1-12(13(2)31)25-18-16(21)11-24-20(29-18)27-15-5-3-14(4-6-15)26-19-23-8-7-17(28-19)22-9-10-30/h3-8,11-13,30-31H,9-10H2,1-2H3,(H2,22,23,26,28)(H2,24,25,27,29)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 489.38 g/mol, XLogP of 3.10, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59764119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).