1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H30ClFN8O — CID 118010283

About 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010283) has the molecular formula C27H30ClFN8O and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 118010283
• Molecular Formula: C27H30ClFN8O
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H30ClFN8O/c1-5-21(38)36-10-12-37(13-11-36)26-17-14-19(28)23(22-16(2)6-7-20-18(22)15-31-34-20)24(29)25(17)32-27(33-26)30-8-9-35(3)4/h5-7,14-15H,1,8-13H2,2-4H3,(H,31,34)(H,30,32,33)
• InChIKey: DUEJPBVJVIDISN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010283) is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is DUEJPBVJVIDISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN8O/c1-5-21(38)36-10-12-37(13-11-36)26-17-14-19(28)23(22-16(2)6-7-20-18(22)15-31-34-20)24(29)25(17)32-27(33-26)30-8-9-35(3)4/h5-7,14-15H,1,8-13H2,2-4H3,(H,31,34)(H,30,32,33).

What are the key properties of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 537.04 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).