(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid

C28H34ClN7O8S — CID 155467885

IUPAC(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)C(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1
InChIInChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-25-19(29)14-30-28(33-25)31-18-10-8-17(9-11-18)15-36-13-12-35(3)16-22(36)44-24(27(40)41)23(37)26(38)39/h4-11,14,22-24,37H,12-13,15-16H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)/t22?,23-,24-/m1/s1
InChIKeyRYRSCVYNCKMLDQ-HEYJASKDSA-N
MW664.14 g/mol
LogP1.86
Rot. Bonds13

About (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid

(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid (PubChem CID 155467885) has the molecular formula C28H34ClN7O8S and a molecular weight of 664.14 g/mol. Its IUPAC name is (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
PubChem CID155467885
Molecular FormulaC28H34ClN7O8S
Molecular Weight664.14 g/mol
Exact Mass663.19
IUPAC Name(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)C(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1
InChIInChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-25-19(29)14-30-28(33-25)31-18-10-8-17(9-11-18)15-36-13-12-35(3)16-22(36)44-24(27(40)41)23(37)26(38)39/h4-11,14,22-24,37H,12-13,15-16H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)/t22?,23-,24-/m1/s1
InChIKeyRYRSCVYNCKMLDQ-HEYJASKDSA-N
XLogP1.86
TPSA197.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?
The IUPAC name of (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid (CID 155467885) is (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)C(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1.
What is the InChIKey of (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?
The InChIKey is RYRSCVYNCKMLDQ-HEYJASKDSA-N. The full InChI is InChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-25-19(29)14-30-28(33-25)31-18-10-8-17(9-11-18)15-36-13-12-35(3)16-22(36)44-24(27(40)41)23(37)26(38)39/h4-11,14,22-24,37H,12-13,15-16H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)/t22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?
(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid has a molecular weight of 664.14 g/mol, XLogP of 1.86, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 155467885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).