[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate

C27H29Cl2FN4O7S — CID 72546141

About [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate

[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate (PubChem CID 72546141) has the molecular formula C27H29Cl2FN4O7S and a molecular weight of 643.52 g/mol. Its IUPAC name is [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate
• PubChem CID: 72546141
• Molecular Formula: C27H29Cl2FN4O7S
• Molecular Weight: 643.52 g/mol
• Exact Mass: 642.11
• IUPAC Name: [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate
• SMILES: CS(=O)(=O)OCCC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC2CCOC2)CC1
• InChI: InChI=1S/C27H29Cl2FN4O7S/c1-42(36,37)39-11-7-24(35)34-8-4-16(5-9-34)40-22-12-18-21(13-23(22)41-17-6-10-38-14-17)31-15-32-27(18)33-20-3-2-19(28)25(29)26(20)30/h2-3,12-13,15-17H,4-11,14H2,1H3,(H,31,32,33)
• InChIKey: QXHSNEGMQZNXTD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate?

The IUPAC name of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate (CID 72546141) is [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate.

What is the SMILES notation for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate?

The canonical SMILES for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate is CS(=O)(=O)OCCC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC2CCOC2)CC1.

What is the InChIKey of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate?

The InChIKey is QXHSNEGMQZNXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O7S/c1-42(36,37)39-11-7-24(35)34-8-4-16(5-9-34)40-22-12-18-21(13-23(22)41-17-6-10-38-14-17)31-15-32-27(18)33-20-3-2-19(28)25(29)26(20)30/h2-3,12-13,15-17H,4-11,14H2,1H3,(H,31,32,33).

What are the key properties of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate?

[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate has a molecular weight of 643.52 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate is sourced from PubChem (CID 72546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).