2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H32ClFN8O3 — CID 174237369

About 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 174237369) has the molecular formula C33H32ClFN8O3 and a molecular weight of 643.12 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 174237369
• Molecular Formula: C33H32ClFN8O3
• Molecular Weight: 643.12 g/mol
• Exact Mass: 642.23
• IUPAC Name: 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4ccoc4c23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H32ClFN8O3/c1-18-13-25-24(15-37-40-25)27(29(18)34)23-14-26-28(30-22(23)7-12-45-30)31(39-33(38-26)46-17-21-5-4-9-41(21)3)42-10-11-43(32(44)19(2)35)20(16-42)6-8-36/h7,12-15,20-21H,2,4-6,9-11,16-17H2,1,3H3,(H,37,40)/t20-,21?/m0/s1
• InChIKey: RGFAUNHCWBTQPZ-BGERDNNASA-N
• XLogP: 5.77
• TPSA: 127.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.12
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 174237369) is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4ccoc4c23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is RGFAUNHCWBTQPZ-BGERDNNASA-N. The full InChI is InChI=1S/C33H32ClFN8O3/c1-18-13-25-24(15-37-40-25)27(29(18)34)23-14-26-28(30-22(23)7-12-45-30)31(39-33(38-26)46-17-21-5-4-9-41(21)3)42-10-11-43(32(44)19(2)35)20(16-42)6-8-36/h7,12-15,20-21H,2,4-6,9-11,16-17H2,1,3H3,(H,37,40)/t20-,21?/m0/s1.

What are the key properties of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 643.12 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).