1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

C25H24ClN7O3S — CID 71460422

IUPAC1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIInChI=1S/C25H24ClN7O3S/c1-27-25(34)31-18-6-4-16(5-7-18)22-14-17(10-12-28-22)21-11-13-29-24(32-21)30-19-8-9-20(26)23(15-19)37(35,36)33(2)3/h4-15H,1-3H3,(H2,27,31,34)(H,29,30,32)
InChIKeyLVHNHGTWHQOKPD-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.60
Rot. Bonds7

About 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (PubChem CID 71460422) has the molecular formula C25H24ClN7O3S and a molecular weight of 538.03 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
PubChem CID71460422
Molecular FormulaC25H24ClN7O3S
Molecular Weight538.03 g/mol
Exact Mass537.13
IUPAC Name1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIInChI=1S/C25H24ClN7O3S/c1-27-25(34)31-18-6-4-16(5-7-18)22-14-17(10-12-28-22)21-11-13-29-24(32-21)30-19-8-9-20(26)23(15-19)37(35,36)33(2)3/h4-15H,1-3H3,(H2,27,31,34)(H,29,30,32)
InChIKeyLVHNHGTWHQOKPD-UHFFFAOYSA-N
XLogP4.60
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (CID 71460422) is 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The InChIKey is LVHNHGTWHQOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O3S/c1-27-25(34)31-18-6-4-16(5-7-18)22-14-17(10-12-28-22)21-11-13-29-24(32-21)30-19-8-9-20(26)23(15-19)37(35,36)33(2)3/h4-15H,1-3H3,(H2,27,31,34)(H,29,30,32).
What are the key properties of 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea has a molecular weight of 538.03 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 71460422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).