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

C31H34ClFN6O4 — CID 176733368

About 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopentane-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[cyclopentane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 176733368) has the molecular formula C31H34ClFN6O4 and a molecular weight of 609.10 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopentane-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[cyclopentane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 176733368
• Molecular Formula: C31H34ClFN6O4
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopentane-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)C32CCCC2)n1
• InChI: InChI=1S/C31H34ClFN6O4/c1-38-13-9-18(10-14-38)35-27(40)19-15-25(42-3)23(16-22(19)33)36-30-34-17-21(32)28(37-30)43-24-8-6-7-20-26(24)29(41)39(2)31(20)11-4-5-12-31/h6-8,15-18H,4-5,9-14H2,1-3H3,(H,35,40)(H,34,36,37)
• InChIKey: MCIWRGWEBPOBEF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	5.49
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[cyclopentane-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[cyclopentane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 176733368) is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopentane-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[cyclopentane-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[cyclopentane-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)C32CCCC2)n1.

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

The InChIKey is MCIWRGWEBPOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O4/c1-38-13-9-18(10-14-38)35-27(40)19-15-25(42-3)23(16-22(19)33)36-30-34-17-21(32)28(37-30)43-24-8-6-7-20-26(24)29(41)39(2)31(20)11-4-5-12-31/h6-8,15-18H,4-5,9-14H2,1-3H3,(H,35,40)(H,34,36,37).

What are the key properties of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopentane-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[cyclopentane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 609.10 g/mol, XLogP of 5.49, 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[cyclopentane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 176733368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).