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

C26H24ClF3N6O3 — CID 52948336

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N6O3/c1-35-5-4-22-23(35)24(32-15-31-22)39-19-2-3-21(20(27)13-19)34-25(37)33-18-11-16(10-17(12-18)26(28,29)30)14-36-6-8-38-9-7-36/h2-5,10-13,15H,6-9,14H2,1H3,(H2,33,34,37)
InChIKeyXEOYOKXZWDCGGC-UHFFFAOYSA-N
MW560.96 g/mol
LogP5.91
Rot. Bonds6

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 52948336) has the molecular formula C26H24ClF3N6O3 and a molecular weight of 560.96 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID52948336
Molecular FormulaC26H24ClF3N6O3
Molecular Weight560.96 g/mol
Exact Mass560.16
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N6O3/c1-35-5-4-22-23(35)24(32-15-31-22)39-19-2-3-21(20(27)13-19)34-25(37)33-18-11-16(10-17(12-18)26(28,29)30)14-36-6-8-38-9-7-36/h2-5,10-13,15H,6-9,14H2,1H3,(H2,33,34,37)
InChIKeyXEOYOKXZWDCGGC-UHFFFAOYSA-N
XLogP5.91
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ylmethyl)-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-ylmethyl)-5-(trifluoromethyl)phenyl]urea (CID 52948336) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-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-ylmethyl)-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-ylmethyl)-5-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(CN5CCOCC5)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-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is XEOYOKXZWDCGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c1-35-5-4-22-23(35)24(32-15-31-22)39-19-2-3-21(20(27)13-19)34-25(37)33-18-11-16(10-17(12-18)26(28,29)30)14-36-6-8-38-9-7-36/h2-5,10-13,15H,6-9,14H2,1H3,(H2,33,34,37).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 560.96 g/mol, XLogP of 5.91, 6 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-ylmethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52948336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).