4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C32H36ClFN6O4 — CID 176733371

About 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 176733371) has the molecular formula C32H36ClFN6O4 and a molecular weight of 623.13 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 176733371
• Molecular Formula: C32H36ClFN6O4
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.25
• IUPAC Name: 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CCCCC2)n1
• InChI: InChI=1S/C32H36ClFN6O4/c1-39-14-10-19(11-15-39)36-28(41)20-16-26(43-3)24(17-23(20)34)37-31-35-18-22(33)29(38-31)44-25-9-7-8-21-27(25)30(42)40(2)32(21)12-5-4-6-13-32/h7-9,16-19H,4-6,10-15H2,1-3H3,(H,36,41)(H,35,37,38)
• InChIKey: LVYVAGYLECEANR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 176733371) is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CCCCC2)n1.

What is the InChIKey of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is LVYVAGYLECEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O4/c1-39-14-10-19(11-15-39)36-28(41)20-16-26(43-3)24(17-23(20)34)37-31-35-18-22(33)29(38-31)44-25-9-7-8-21-27(25)30(42)40(2)32(21)12-5-4-6-13-32/h7-9,16-19H,4-6,10-15H2,1-3H3,(H,36,41)(H,35,37,38).

What are the key properties of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 623.13 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 176733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).