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

C31H34ClFN8O — CID 145314770

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

1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 145314770) has the molecular formula C31H34ClFN8O and a molecular weight of 589.12 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145314770
• Molecular Formula: C31H34ClFN8O
• Molecular Weight: 589.12 g/mol
• Exact Mass: 588.25
• IUPAC Name: 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)CC1C
• InChI: InChI=1S/C31H34ClFN8O/c1-5-24(42)41-11-10-39(14-18(41)3)30-22-12-23(32)26(25-17(2)6-7-19-13-34-37-28(19)25)27(33)29(22)35-31(36-30)40-15-21(16-40)38(4)20-8-9-20/h5-7,12-13,18,20-21H,1,8-11,14-16H2,2-4H3,(H,34,37)
• InChIKey: XLXBLGBTAHFDEC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.12
LogP ≤ 5	4.78
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-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 145314770) is 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-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-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)CC1C.

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

The InChIKey is XLXBLGBTAHFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN8O/c1-5-24(42)41-11-10-39(14-18(41)3)30-22-12-23(32)26(25-17(2)6-7-19-13-34-37-28(19)25)27(33)29(22)35-31(36-30)40-15-21(16-40)38(4)20-8-9-20/h5-7,12-13,18,20-21H,1,8-11,14-16H2,2-4H3,(H,34,37).

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

1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 589.12 g/mol, XLogP of 4.78, 6 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-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145314770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).