1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea

C24H23N7O3S — CID 71453205

IUPAC1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIInChI=1S/C24H23N7O3S/c1-15-3-6-19(14-22(15)35(25,33)34)29-23-28-12-10-20(31-23)17-9-11-27-21(13-17)16-4-7-18(8-5-16)30-24(32)26-2/h3-14H,1-2H3,(H2,25,33,34)(H2,26,30,32)(H,28,29,31)
InChIKeyDYJPWLNHQUODAE-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.66
Rot. Bonds6

About 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea

1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (PubChem CID 71453205) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
PubChem CID71453205
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIInChI=1S/C24H23N7O3S/c1-15-3-6-19(14-22(15)35(25,33)34)29-23-28-12-10-20(31-23)17-9-11-27-21(13-17)16-4-7-18(8-5-16)30-24(32)26-2/h3-14H,1-2H3,(H2,25,33,34)(H2,26,30,32)(H,28,29,31)
InChIKeyDYJPWLNHQUODAE-UHFFFAOYSA-N
XLogP3.66
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (CID 71453205) is 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The InChIKey is DYJPWLNHQUODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-15-3-6-19(14-22(15)35(25,33)34)29-23-28-12-10-20(31-23)17-9-11-27-21(13-17)16-4-7-18(8-5-16)30-24(32)26-2/h3-14H,1-2H3,(H2,25,33,34)(H2,26,30,32)(H,28,29,31).
What are the key properties of 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea has a molecular weight of 489.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is sourced from PubChem (CID 71453205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).