tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate

C31H33ClFN5O4 — CID 86617510

About tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate

tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate (PubChem CID 86617510) has the molecular formula C31H33ClFN5O4 and a molecular weight of 594.09 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate
• PubChem CID: 86617510
• Molecular Formula: C31H33ClFN5O4
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.22
• IUPAC Name: tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C31H33ClFN5O4/c1-31(2,3)42-30(40)34-14-5-4-9-28(39)37-22-10-12-26-24(16-22)29(36-19-35-26)38-23-11-13-27(25(32)17-23)41-18-20-7-6-8-21(33)15-20/h6-8,10-13,15-17,19H,4-5,9,14,18H2,1-3H3,(H,34,40)(H,37,39)(H,35,36,38)
• InChIKey: SPEDEGNASDVDBW-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate (CID 86617510) is tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate?

The InChIKey is SPEDEGNASDVDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O4/c1-31(2,3)42-30(40)34-14-5-4-9-28(39)37-22-10-12-26-24(16-22)29(36-19-35-26)38-23-11-13-27(25(32)17-23)41-18-20-7-6-8-21(33)15-20/h6-8,10-13,15-17,19H,4-5,9,14,18H2,1-3H3,(H,34,40)(H,37,39)(H,35,36,38).

What are the key properties of tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 594.09 g/mol, XLogP of 7.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 86617510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).