1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C28H30ClFN8O — CID 145314851

About 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 145314851) has the molecular formula C28H30ClFN8O and a molecular weight of 549.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145314851
• Molecular Formula: C28H30ClFN8O
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4n[nH]c5ccccc45)c(Cl)cc23)CC1C
• InChI: InChI=1S/C28H30ClFN8O/c1-5-22(39)38-11-10-36(13-16(38)2)27-19-12-20(29)23(25-18-8-6-7-9-21(18)33-34-25)24(30)26(19)31-28(32-27)37-14-17(15-37)35(3)4/h5-9,12,16-17H,1,10-11,13-15H2,2-4H3,(H,33,34)
• InChIKey: NAYLIZXZZBUTCM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
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-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 145314851) is 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4n[nH]c5ccccc45)c(Cl)cc23)CC1C.

What is the InChIKey of 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is NAYLIZXZZBUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O/c1-5-22(39)38-11-10-36(13-16(38)2)27-19-12-20(29)23(25-18-8-6-7-9-21(18)33-34-25)24(30)26(19)31-28(32-27)37-14-17(15-37)35(3)4/h5-9,12,16-17H,1,10-11,13-15H2,2-4H3,(H,33,34).

What are the key properties of 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 549.05 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).