6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile

C56H47Cl2F2N13O3 — CID 123883394

About 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile

6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile (PubChem CID 123883394) has the molecular formula C56H47Cl2F2N13O3 and a molecular weight of 1058.98 g/mol. Its IUPAC name is 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile
• PubChem CID: 123883394
• Molecular Formula: C56H47Cl2F2N13O3
• Molecular Weight: 1058.98 g/mol
• Exact Mass: 1057.33
• IUPAC Name: 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(-c3[nH]ncc3C(/C=C/C(=O)N3CCN(c4c(C#N)cnc5c(F)c(-c6cc(O)cc7ccccc67)c(Cl)cc45)CC3)N(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C56H47Cl2F2N13O3/c1-5-44(75)70-16-20-73(21-17-70)56-37-25-41(58)48(46-30(2)10-11-42-38(46)28-63-67-42)50(60)52(37)65-55(66-56)53-39(29-64-68-53)43(69(3)4)12-13-45(76)71-14-18-72(19-15-71)54-32(26-61)27-62-51-36(54)24-40(57)47(49(51)59)35-23-33(74)22-31-8-6-7-9-34(31)35/h5-13,22-25,27-29,43,74H,1,14-21H2,2-4H3,(H,63,67)(H,64,68)/b13-12+
• InChIKey: MRDUEMFXOQKCMH-OUKQBFOZSA-N
• XLogP: 9.74
• TPSA: 190.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.98
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile (CID 123883394) is 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2nc(-c3[nH]ncc3C(/C=C/C(=O)N3CCN(c4c(C#N)cnc5c(F)c(-c6cc(O)cc7ccccc67)c(Cl)cc45)CC3)N(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The InChIKey is MRDUEMFXOQKCMH-OUKQBFOZSA-N. The full InChI is InChI=1S/C56H47Cl2F2N13O3/c1-5-44(75)70-16-20-73(21-17-70)56-37-25-41(58)48(46-30(2)10-11-42-38(46)28-63-67-42)50(60)52(37)65-55(66-56)53-39(29-64-68-53)43(69(3)4)12-13-45(76)71-14-18-72(19-15-71)54-32(26-61)27-62-51-36(54)24-40(57)47(49(51)59)35-23-33(74)22-31-8-6-7-9-34(31)35/h5-13,22-25,27-29,43,74H,1,14-21H2,2-4H3,(H,63,67)(H,64,68)/b13-12+.

What are the key properties of 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile has a molecular weight of 1058.98 g/mol, XLogP of 9.74, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[(E)-4-[5-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-1H-pyrazol-4-yl]-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 123883394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).