1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

C25H22ClF3N6O3 — CID 52944613

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C25H22ClF3N6O3/c1-34-5-4-21-22(34)23(31-14-30-21)38-18-2-3-20(19(26)13-18)33-24(36)32-16-10-15(25(27,28)29)11-17(12-16)35-6-8-37-9-7-35/h2-5,10-14H,6-9H2,1H3,(H2,32,33,36)
InChIKeyFABQZDSYMCCCAA-UHFFFAOYSA-N
MW546.94 g/mol
LogP5.91
Rot. Bonds5

About 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 52944613) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID52944613
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C25H22ClF3N6O3/c1-34-5-4-21-22(34)23(31-14-30-21)38-18-2-3-20(19(26)13-18)33-24(36)32-16-10-15(25(27,28)29)11-17(12-16)35-6-8-37-9-7-35/h2-5,10-14H,6-9H2,1H3,(H2,32,33,36)
InChIKeyFABQZDSYMCCCAA-UHFFFAOYSA-N
XLogP5.91
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
CID 16736274
2-[[4-[[5-Chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
CID 70701995
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
1-(2-chloro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949611
N4-(2-chloro-6-methylphenyl)-8-methoxy-N7-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,7-diamine
CID 44337509
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980
N-(2-chloro-4-{[5-(2-methoxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 52941234
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 52941519
N-(3-methylphenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52941625
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-{4-[(1-methylpiperidin-4-yl)oxy]-3-(trifluoromethyl)phenyl}urea
CID 52942177
N-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 52943668

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (CID 52944613) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FABQZDSYMCCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-34-5-4-21-22(34)23(31-14-30-21)38-18-2-3-20(19(26)13-18)33-24(36)32-16-10-15(25(27,28)29)11-17(12-16)35-6-8-37-9-7-35/h2-5,10-14H,6-9H2,1H3,(H2,32,33,36).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 546.94 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52944613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).