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

C24H22ClN7O3S — CID 71460421

IUPAC1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIInChI=1S/C24H22ClN7O3S/c1-26-24(33)31-17-5-3-15(4-6-17)21-13-16(9-11-28-21)20-10-12-29-23(32-20)30-18-7-8-19(25)22(14-18)36(34,35)27-2/h3-14,27H,1-2H3,(H2,26,31,33)(H,29,30,32)
InChIKeyOQUASBDHCWBKGD-UHFFFAOYSA-N
MW524.01 g/mol
LogP4.26
Rot. Bonds7

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

1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (PubChem CID 71460421) has the molecular formula C24H22ClN7O3S and a molecular weight of 524.01 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
PubChem CID71460421
Molecular FormulaC24H22ClN7O3S
Molecular Weight524.01 g/mol
Exact Mass523.12
IUPAC Name1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIInChI=1S/C24H22ClN7O3S/c1-26-24(33)31-17-5-3-15(4-6-17)21-13-16(9-11-28-21)20-10-12-29-23(32-20)30-18-7-8-19(25)22(14-18)36(34,35)27-2/h3-14,27H,1-2H3,(H2,26,31,33)(H,29,30,32)
InChIKeyOQUASBDHCWBKGD-UHFFFAOYSA-N
XLogP4.26
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (CID 71460421) is 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The InChIKey is OQUASBDHCWBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3S/c1-26-24(33)31-17-5-3-15(4-6-17)21-13-16(9-11-28-21)20-10-12-29-23(32-20)30-18-7-8-19(25)22(14-18)36(34,35)27-2/h3-14,27H,1-2H3,(H2,26,31,33)(H,29,30,32).
What are the key properties of 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea has a molecular weight of 524.01 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 71460421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).