(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol

C20H24BrN7O — CID 59764095

IUPAC(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(Nc3ncc(Br)c(N[C@H](C)[C@@H](C)O)n3)cc2)n1
InChIInChI=1S/C20H24BrN7O/c1-11-9-12(2)24-20(23-11)27-16-7-5-15(6-8-16)26-19-22-10-17(21)18(28-19)25-13(3)14(4)29/h5-10,13-14,29H,1-4H3,(H,23,24,27)(H2,22,25,26,28)/t13-,14-/m1/s1
InChIKeyRQPHAYSJFRHFDI-ZIAGYGMSSA-N
MW458.36 g/mol
LogP4.31
Rot. Bonds7

About (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol

(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59764095) has the molecular formula C20H24BrN7O and a molecular weight of 458.36 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59764095
Molecular FormulaC20H24BrN7O
Molecular Weight458.36 g/mol
Exact Mass457.12
IUPAC Name(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(Nc3ncc(Br)c(N[C@H](C)[C@@H](C)O)n3)cc2)n1
InChIInChI=1S/C20H24BrN7O/c1-11-9-12(2)24-20(23-11)27-16-7-5-15(6-8-16)26-19-22-10-17(21)18(28-19)25-13(3)14(4)29/h5-10,13-14,29H,1-4H3,(H,23,24,27)(H2,22,25,26,28)/t13-,14-/m1/s1
InChIKeyRQPHAYSJFRHFDI-ZIAGYGMSSA-N
XLogP4.31
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59764095) is (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol is Cc1cc(C)nc(Nc2ccc(Nc3ncc(Br)c(N[C@H](C)[C@@H](C)O)n3)cc2)n1.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is RQPHAYSJFRHFDI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24BrN7O/c1-11-9-12(2)24-20(23-11)27-16-7-5-15(6-8-16)26-19-22-10-17(21)18(28-19)25-13(3)14(4)29/h5-10,13-14,29H,1-4H3,(H,23,24,27)(H2,22,25,26,28)/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 458.36 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59764095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).