1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

C24H18ClF3N6O4S — CID 78322573

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(Cl)cnc3N)cc2)nc1
InChIInChI=1S/C24H18ClF3N6O4S/c1-39(36,37)20-7-4-14(24(26,27)28)8-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-9-15(25)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)
InChIKeyGYPOVJZOMXEUDO-UHFFFAOYSA-N
MW578.96 g/mol
LogP5.63
Rot. Bonds6

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78322573) has the molecular formula C24H18ClF3N6O4S and a molecular weight of 578.96 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
PubChem CID78322573
Molecular FormulaC24H18ClF3N6O4S
Molecular Weight578.96 g/mol
Exact Mass578.08
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(Cl)cnc3N)cc2)nc1
InChIInChI=1S/C24H18ClF3N6O4S/c1-39(36,37)20-7-4-14(24(26,27)28)8-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-9-15(25)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)
InChIKeyGYPOVJZOMXEUDO-UHFFFAOYSA-N
XLogP5.63
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 78321641
1-[2-[4-[2-Amino-5-(trifluoromethyl)pyridin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
CID 78322259
1-[2-[4-(2-Amino-5-fluoropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
CID 78322260
1-[2-Methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[2-(propylamino)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 89881002
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 134142230
1-[4-[4-[[5-Chloro-4-[2-(difluoromethylsulfonyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 44467475
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 78321941
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 78321942
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
CID 78322256
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea
CID 78322571
1-[2-[4-[2-Amino-5-(trifluoromethyl)pyridin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-(trifluoromethyl)phenyl]urea
CID 78322574
US10100019, Example 40
CID 122629193

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (CID 78322573) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(Cl)cnc3N)cc2)nc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GYPOVJZOMXEUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O4S/c1-39(36,37)20-7-4-14(24(26,27)28)8-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-9-15(25)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 578.96 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).