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

C25H22ClF3N6O3 — CID 52945153

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea (PubChem CID 52945153) 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-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 52945153
• Molecular Formula: C25H22ClF3N6O3
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.14
• IUPAC Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C25H22ClF3N6O3/c1-34-7-6-20-22(34)23(31-14-30-20)38-16-3-4-19(18(26)13-16)33-24(36)32-15-2-5-21(17(12-15)25(27,28)29)35-8-10-37-11-9-35/h2-7,12-14H,8-11H2,1H3,(H2,32,33,36)
• InChIKey: LPJWLEWNHDOAQS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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-yl-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-yl-3-(trifluoromethyl)phenyl]urea (CID 52945153) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-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-yl-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-yl-3-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)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-yl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is LPJWLEWNHDOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-34-7-6-20-22(34)23(31-14-30-20)38-16-3-4-19(18(26)13-16)33-24(36)32-15-2-5-21(17(12-15)25(27,28)29)35-8-10-37-11-9-35/h2-7,12-14H,8-11H2,1H3,(H2,32,33,36).

What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(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-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52945153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).