tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate

C29H34Cl2FN5O4 — CID 155266998

About tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 155266998) has the molecular formula C29H34Cl2FN5O4 and a molecular weight of 606.53 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
• PubChem CID: 155266998
• Molecular Formula: C29H34Cl2FN5O4
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.20
• IUPAC Name: tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN2CCC2)CC1
• InChI: InChI=1S/C29H34Cl2FN5O4/c1-29(2,3)41-28(38)37-11-7-18(8-12-37)40-24-15-19-22(16-23(24)39-14-13-36-9-4-10-36)33-17-34-27(19)35-21-6-5-20(30)25(31)26(21)32/h5-6,15-18H,4,7-14H2,1-3H3,(H,33,34,35)
• InChIKey: FVWBDLGIMGIPNX-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate (CID 155266998) is tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN2CCC2)CC1.

What is the InChIKey of tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?

The InChIKey is FVWBDLGIMGIPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2FN5O4/c1-29(2,3)41-28(38)37-11-7-18(8-12-37)40-24-15-19-22(16-23(24)39-14-13-36-9-4-10-36)33-17-34-27(19)35-21-6-5-20(30)25(31)26(21)32/h5-6,15-18H,4,7-14H2,1-3H3,(H,33,34,35).

What are the key properties of tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 606.53 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155266998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).