4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline

C59H63Cl2F3N18O6 — CID 158534385

About 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline

4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline (PubChem CID 158534385) has the molecular formula C59H63Cl2F3N18O6 and a molecular weight of 1248.17 g/mol. Its IUPAC name is 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline
• PubChem CID: 158534385
• Molecular Formula: C59H63Cl2F3N18O6
• Molecular Weight: 1248.17 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline
• SMILES: Clc1cc(-c2cnn(CCN3CCOCC3)c2)ncn1.Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H25ClF3N7O3.C19H22N6O2.C13H16ClN5O/c28-23-5-4-20(13-22(23)27(29,30)31)36-26(39)35-19-2-1-3-21(12-19)41-25-14-24(32-17-33-25)18-15-34-38(16-18)7-6-37-8-10-40-11-9-37;20-16-2-1-3-17(10-16)27-19-11-18(21-14-22-19)15-12-23-25(13-15)5-4-24-6-8-26-9-7-24;14-13-7-12(15-10-16-13)11-8-17-19(9-11)2-1-18-3-5-20-6-4-18/h1-5,12-17H,6-11H2,(H2,35,36,39);1-3,10-14H,4-9,20H2;7-10H,1-6H2
• InChIKey: HNTNZSJXBATOEZ-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 253.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.17
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline?

The IUPAC name of 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline (CID 158534385) is 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline?

The canonical SMILES for 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline is Clc1cc(-c2cnn(CCN3CCOCC3)c2)ncn1.Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline?

The InChIKey is HNTNZSJXBATOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3.C19H22N6O2.C13H16ClN5O/c28-23-5-4-20(13-22(23)27(29,30)31)36-26(39)35-19-2-1-3-21(12-19)41-25-14-24(32-17-33-25)18-15-34-38(16-18)7-6-37-8-10-40-11-9-37;20-16-2-1-3-17(10-16)27-19-11-18(21-14-22-19)15-12-23-25(13-15)5-4-24-6-8-26-9-7-24;14-13-7-12(15-10-16-13)11-8-17-19(9-11)2-1-18-3-5-20-6-4-18/h1-5,12-17H,6-11H2,(H2,35,36,39);1-3,10-14H,4-9,20H2;7-10H,1-6H2.

What are the key properties of 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline?

4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline has a molecular weight of 1248.17 g/mol, XLogP of 9.15, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-chloropyrimidin-4-yl)pyrazol-1-yl]ethyl]morpholine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158534385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).