1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H30F3N5O2 — CID 145168669

About 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145168669) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145168669
• Molecular Formula: C31H30F3N5O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(COCc3ncccc3F)nc3c(F)c(-c4c(F)cccc4CC)c(C)cc23)CC1
• InChI: InChI=1S/C31H30F3N5O2/c1-4-20-8-6-9-23(33)28(20)27-19(3)16-21-30(29(27)34)36-25(18-41-17-24-22(32)10-7-11-35-24)37-31(21)39-14-12-38(13-15-39)26(40)5-2/h5-11,16H,2,4,12-15,17-18H2,1,3H3
• InChIKey: CRIWPEIJDFATSW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145168669) is 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(COCc3ncccc3F)nc3c(F)c(-c4c(F)cccc4CC)c(C)cc23)CC1.

What is the InChIKey of 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CRIWPEIJDFATSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-4-20-8-6-9-23(33)28(20)27-19(3)16-21-30(29(27)34)36-25(18-41-17-24-22(32)10-7-11-35-24)37-31(21)39-14-12-38(13-15-39)26(40)5-2/h5-11,16H,2,4,12-15,17-18H2,1,3H3.

What are the key properties of 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-ethyl-6-fluorophenyl)-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).