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

C27H29N7O3S — CID 71456728

IUPAC1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIInChI=1S/C27H29N7O3S/c1-4-34(5-2)38(36,37)23-8-6-7-22(18-23)31-26-30-16-14-24(33-26)20-13-15-29-25(17-20)19-9-11-21(12-10-19)32-27(35)28-3/h6-18H,4-5H2,1-3H3,(H2,28,32,35)(H,30,31,33)
InChIKeyDTNXNLFOABWGKC-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.73
Rot. Bonds9

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

1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (PubChem CID 71456728) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
PubChem CID71456728
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIInChI=1S/C27H29N7O3S/c1-4-34(5-2)38(36,37)23-8-6-7-22(18-23)31-26-30-16-14-24(33-26)20-13-15-29-25(17-20)19-9-11-21(12-10-19)32-27(35)28-3/h6-18H,4-5H2,1-3H3,(H2,28,32,35)(H,30,31,33)
InChIKeyDTNXNLFOABWGKC-UHFFFAOYSA-N
XLogP4.73
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.73
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-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (CID 71456728) is 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1.
What is the InChIKey of 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The InChIKey is DTNXNLFOABWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-4-34(5-2)38(36,37)23-8-6-7-22(18-23)31-26-30-16-14-24(33-26)20-13-15-29-25(17-20)19-9-11-21(12-10-19)32-27(35)28-3/h6-18H,4-5H2,1-3H3,(H2,28,32,35)(H,30,31,33).
What are the key properties of 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea has a molecular weight of 531.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 71456728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).