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

C27H26ClF3N6O3 — CID 52942177

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 52942177) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 52942177
• Molecular Formula: C27H26ClF3N6O3
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.17
• IUPAC Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H26ClF3N6O3/c1-36-10-7-17(8-11-36)39-23-6-3-16(13-19(23)27(29,30)31)34-26(38)35-21-5-4-18(14-20(21)28)40-25-24-22(32-15-33-25)9-12-37(24)2/h3-6,9,12-15,17H,7-8,10-11H2,1-2H3,(H2,34,35,38)
• InChIKey: NCTRDRAFCRZEPK-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 52942177) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The InChIKey is NCTRDRAFCRZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-36-10-7-17(8-11-36)39-23-6-3-16(13-19(23)27(29,30)31)34-26(38)35-21-5-4-18(14-20(21)28)40-25-24-22(32-15-33-25)9-12-37(24)2/h3-6,9,12-15,17H,7-8,10-11H2,1-2H3,(H2,34,35,38).

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 574.99 g/mol, XLogP of 6.55, 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-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52942177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).