1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H29ClFN7O3 — CID 167180094

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167180094) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167180094
• Molecular Formula: C28H29ClFN7O3
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.20
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1
• InChI: InChI=1S/C28H29ClFN7O3/c1-3-23(38)36-10-12-37(13-11-36)27-18-7-4-8-22(40-26-19-15-31-34-21(19)14-20(30)24(26)29)25(18)32-28(33-27)39-16-17-6-5-9-35(17)2/h3-4,7-8,14-15,17H,1,5-6,9-13,16H2,2H3,(H,31,34)
• InChIKey: BUWUJVFTFNLZSR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167180094) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BUWUJVFTFNLZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c1-3-23(38)36-10-12-37(13-11-36)27-18-7-4-8-22(40-26-19-15-31-34-21(19)14-20(30)24(26)29)25(18)32-28(33-27)39-16-17-6-5-9-35(17)2/h3-4,7-8,14-15,17H,1,5-6,9-13,16H2,2H3,(H,31,34).

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.04 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167180094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).