2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C54H50Cl2F5N13O3 — CID 123412342

About 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 123412342) has the molecular formula C54H50Cl2F5N13O3 and a molecular weight of 1094.98 g/mol. Its IUPAC name is 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 123412342
• Molecular Formula: C54H50Cl2F5N13O3
• Molecular Weight: 1094.98 g/mol
• Exact Mass: 1093.35
• IUPAC Name: 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCN(C)CC(=C)C(=O)N3CCN(c4nc(NCC(F)(F)F)nc5c(F)c(-c6c(C)ccc7[nH]ncc67)c(Cl)cc45)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C54H50Cl2F5N13O3/c1-5-41(76)71-14-16-72(17-15-71)49-35-24-38(55)43(34-23-32(75)22-31-8-6-7-9-33(31)34)45(57)47(35)65-52(67-49)62-12-13-70(4)27-30(3)51(77)74-20-18-73(19-21-74)50-36-25-39(56)44(42-29(2)10-11-40-37(42)26-64-69-40)46(58)48(36)66-53(68-50)63-28-54(59,60)61/h5-11,22-26,75H,1,3,12-21,27-28H2,2,4H3,(H,64,69)(H,62,65,67)(H,63,66,68)
• InChIKey: POXKLCNGAWWWOB-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.98
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 123412342) is 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCN(C)CC(=C)C(=O)N3CCN(c4nc(NCC(F)(F)F)nc5c(F)c(-c6c(C)ccc7[nH]ncc67)c(Cl)cc45)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is POXKLCNGAWWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50Cl2F5N13O3/c1-5-41(76)71-14-16-72(17-15-71)49-35-24-38(55)43(34-23-32(75)22-31-8-6-7-9-33(31)34)45(57)47(35)65-52(67-49)62-12-13-70(4)27-30(3)51(77)74-20-18-73(19-21-74)50-36-25-39(56)44(42-29(2)10-11-40-37(42)26-64-69-40)46(58)48(36)66-53(68-50)63-28-54(59,60)61/h5-11,22-26,75H,1,3,12-21,27-28H2,2,4H3,(H,64,69)(H,62,65,67)(H,63,66,68).

What are the key properties of 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1094.98 g/mol, XLogP of 9.59, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]ethyl-methylamino]methyl]-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123412342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).