1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H29ClFN9O2 — CID 122602050

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602050) has the molecular formula C31H29ClFN9O2 and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122602050
• Molecular Formula: C31H29ClFN9O2
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.21
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H29ClFN9O2/c1-3-24(43)40-9-11-41(12-10-40)29-20-13-22(32)26(25-18(2)5-6-23-21(25)14-36-39-23)27(33)28(20)37-31(38-29)44-17-19-15-42(16-19)30-34-7-4-8-35-30/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,36,39)
• InChIKey: SEBWOWYOOFKPLF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 116.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602050) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SEBWOWYOOFKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN9O2/c1-3-24(43)40-9-11-41(12-10-40)29-20-13-22(32)26(25-18(2)5-6-23-21(25)14-36-39-23)27(33)28(20)37-31(38-29)44-17-19-15-42(16-19)30-34-7-4-8-35-30/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,36,39).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 614.09 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).