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

C23H21N7O3S — CID 71449587

IUPAC1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIInChI=1S/C23H21N7O3S/c1-25-23(31)29-17-7-5-15(6-8-17)21-13-16(9-11-26-21)20-10-12-27-22(30-20)28-18-3-2-4-19(14-18)34(24,32)33/h2-14H,1H3,(H2,24,32,33)(H2,25,29,31)(H,27,28,30)
InChIKeyRNNLZMUJWKWKMT-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.35
Rot. Bonds6

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

1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (PubChem CID 71449587) has the molecular formula C23H21N7O3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
PubChem CID71449587
Molecular FormulaC23H21N7O3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIInChI=1S/C23H21N7O3S/c1-25-23(31)29-17-7-5-15(6-8-17)21-13-16(9-11-26-21)20-10-12-27-22(30-20)28-18-3-2-4-19(14-18)34(24,32)33/h2-14H,1H3,(H2,24,32,33)(H2,25,29,31)(H,27,28,30)
InChIKeyRNNLZMUJWKWKMT-UHFFFAOYSA-N
XLogP3.35
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

hSMG-1 inhibitor 11j
CID 71458575
Gsk837149A
CID 57519517
Urea deriv. 19
CID 5329825
Urea isostere 16
CID 5329822
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
Urea deriv. 28
CID 5329834
1-Methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453205
1-Methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453206
1-[4-[4-[2-[3-(Diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71454944

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (CID 71449587) is 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The InChIKey is RNNLZMUJWKWKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S/c1-25-23(31)29-17-7-5-15(6-8-17)21-13-16(9-11-26-21)20-10-12-27-22(30-20)28-18-3-2-4-19(14-18)34(24,32)33/h2-14H,1H3,(H2,24,32,33)(H2,25,29,31)(H,27,28,30).
What are the key properties of 1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
1-methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea has a molecular weight of 475.53 g/mol, XLogP of 3.35, 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-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is sourced from PubChem (CID 71449587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).