7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C27H26F3N5O4 — CID 176733260

About 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733260) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733260
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C27H26F3N5O4/c1-34-24(36)22-17(26(34)8-9-26)4-3-5-20(22)39-23-18(27(28,29)30)15-31-25(33-23)32-19-7-6-16(14-21(19)37-2)35-10-12-38-13-11-35/h3-7,14-15H,8-13H2,1-2H3,(H,31,32,33)
• InChIKey: LPJCBOJEBHNYTD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The IUPAC name of 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733260) is 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The canonical SMILES for 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.

What is the InChIKey of 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The InChIKey is LPJCBOJEBHNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-34-24(36)22-17(26(34)8-9-26)4-3-5-20(22)39-23-18(27(28,29)30)15-31-25(33-23)32-19-7-6-16(14-21(19)37-2)35-10-12-38-13-11-35/h3-7,14-15H,8-13H2,1-2H3,(H,31,32,33).

What are the key properties of 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 541.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).