1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

C32H36ClFN8O3 — CID 122602089

About 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122602089) has the molecular formula C32H36ClFN8O3 and a molecular weight of 635.14 g/mol. Its IUPAC name is 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 122602089
• Molecular Formula: C32H36ClFN8O3
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.26
• IUPAC Name: 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(OCCN3CCCC3=O)nc2c1F
• InChI: InChI=1S/C32H36ClFN8O3/c1-20-8-9-24-22(19-35-38-24)27(20)28-23(33)18-21-30(29(28)34)36-32(45-17-16-40-11-5-7-25(40)43)37-31(21)42-14-12-41(13-15-42)26(44)6-4-10-39(2)3/h4,6,8-9,18-19H,5,7,10-17H2,1-3H3,(H,35,38)/b6-4+
• InChIKey: WVRKSDUISJCOJH-GQCTYLIASA-N
• XLogP: 4.04
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (CID 122602089) is 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(OCCN3CCCC3=O)nc2c1F.

What is the InChIKey of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is WVRKSDUISJCOJH-GQCTYLIASA-N. The full InChI is InChI=1S/C32H36ClFN8O3/c1-20-8-9-24-22(19-35-38-24)27(20)28-23(33)18-21-30(29(28)34)36-32(45-17-16-40-11-5-7-25(40)43)37-31(21)42-14-12-41(13-15-42)26(44)6-4-10-39(2)3/h4,6,8-9,18-19H,5,7,10-17H2,1-3H3,(H,35,38)/b6-4+.

What are the key properties of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 635.14 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).