2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide

C46H52ClFN10O8 — CID 167217700

About 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide

2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide (PubChem CID 167217700) has the molecular formula C46H52ClFN10O8 and a molecular weight of 927.43 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide
• PubChem CID: 167217700
• Molecular Formula: C46H52ClFN10O8
• Molecular Weight: 927.43 g/mol
• Exact Mass: 926.36
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide
• SMILES: Cc1c(N2CCN(C3CC(OC4CCN(c5ncc(Cl)c(Nc6ccc7c(cc(OCC(N)=O)c(=O)n7C(C)C)c6F)n5)CC4)C3)C[C@H]2C)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C46H52ClFN10O8/c1-23(2)57-34-8-6-32(40(48)30(34)19-36(44(57)63)65-22-37(49)59)51-41-31(47)20-50-46(53-41)54-13-11-27(12-14-54)66-28-17-26(18-28)55-15-16-56(24(3)21-55)33-7-5-29-39(25(33)4)45(64)58(43(29)62)35-9-10-38(60)52-42(35)61/h5-8,19-20,23-24,26-28,35H,9-18,21-22H2,1-4H3,(H2,49,59)(H,50,51,53)(H,52,60,61)/t24-,26?,28?,35?/m1/s1
• InChIKey: YBSKHCVFSVUHMV-CMTWTFLYSA-N
• XLogP: 4.21
• TPSA: 214.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide (CID 167217700) is 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide is Cc1c(N2CCN(C3CC(OC4CCN(c5ncc(Cl)c(Nc6ccc7c(cc(OCC(N)=O)c(=O)n7C(C)C)c6F)n5)CC4)C3)C[C@H]2C)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide?

The InChIKey is YBSKHCVFSVUHMV-CMTWTFLYSA-N. The full InChI is InChI=1S/C46H52ClFN10O8/c1-23(2)57-34-8-6-32(40(48)30(34)19-36(44(57)63)65-22-37(49)59)51-41-31(47)20-50-46(53-41)54-13-11-27(12-14-54)66-28-17-26(18-28)55-15-16-56(24(3)21-55)33-7-5-29-39(25(33)4)45(64)58(43(29)62)35-9-10-38(60)52-42(35)61/h5-8,19-20,23-24,26-28,35H,9-18,21-22H2,1-4H3,(H2,49,59)(H,50,51,53)(H,52,60,61)/t24-,26?,28?,35?/m1/s1.

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide?

2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide has a molecular weight of 927.43 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxoisoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetamide is sourced from PubChem (CID 167217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).