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

C26H24ClF3N6O3 — CID 52941519

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N6O3/c1-35-7-6-22-23(35)24(32-15-31-22)39-18-4-5-21(20(27)13-18)34-25(37)33-17-3-2-16(19(12-17)26(28,29)30)14-36-8-10-38-11-9-36/h2-7,12-13,15H,8-11,14H2,1H3,(H2,33,34,37)
InChIKeyCDGSLGKNTRKVQZ-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-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 52941519) 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-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID52941519
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-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N6O3/c1-35-7-6-22-23(35)24(32-15-31-22)39-18-4-5-21(20(27)13-18)34-25(37)33-17-3-2-16(19(12-17)26(28,29)30)14-36-8-10-38-11-9-36/h2-7,12-13,15H,8-11,14H2,1H3,(H2,33,34,37)
InChIKeyCDGSLGKNTRKVQZ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 52941519) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(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-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CDGSLGKNTRKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c1-35-7-6-22-23(35)24(32-15-31-22)39-18-4-5-21(20(27)13-18)34-25(37)33-17-3-2-16(19(12-17)26(28,29)30)14-36-8-10-38-11-9-36/h2-7,12-13,15H,8-11,14H2,1H3,(H2,33,34,37).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(morpholin-4-ylmethyl)-3-(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-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52941519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).