7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C29H32ClFN6O4 — CID 176733311

About 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733311) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733311
• Molecular Formula: C29H32ClFN6O4
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.22
• IUPAC Name: 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: COCCN1CCN(c2cc(OC)c(Nc3ncc(Cl)c(Oc4cccc5c4C(=O)N(C)C54CC4)n3)cc2F)CC1
• InChI: InChI=1S/C29H32ClFN6O4/c1-35-27(38)25-18(29(35)7-8-29)5-4-6-23(25)41-26-19(30)17-32-28(34-26)33-21-15-20(31)22(16-24(21)40-3)37-11-9-36(10-12-37)13-14-39-2/h4-6,15-17H,7-14H2,1-3H3,(H,32,33,34)
• InChIKey: WQSNOQKUULCBEV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The IUPAC name of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733311) is 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The canonical SMILES for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COCCN1CCN(c2cc(OC)c(Nc3ncc(Cl)c(Oc4cccc5c4C(=O)N(C)C54CC4)n3)cc2F)CC1.

What is the InChIKey of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The InChIKey is WQSNOQKUULCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4/c1-35-27(38)25-18(29(35)7-8-29)5-4-6-23(25)41-26-19(30)17-32-28(34-26)33-21-15-20(31)22(16-24(21)40-3)37-11-9-36(10-12-37)13-14-39-2/h4-6,15-17H,7-14H2,1-3H3,(H,32,33,34).

What are the key properties of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 583.06 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).