tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C25H33BrClFN6O2 — CID 122606432

About tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122606432) has the molecular formula C25H33BrClFN6O2 and a molecular weight of 583.93 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 122606432
• Molecular Formula: C25H33BrClFN6O2
• Molecular Weight: 583.93 g/mol
• Exact Mass: 582.15
• IUPAC Name: tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(Br)c(Cl)cc23)CC1
• InChI: InChI=1S/C25H33BrClFN6O2/c1-25(2,3)36-24(35)34-12-10-33(11-13-34)22-17-14-18(27)19(26)20(28)21(17)30-23(31-22)29-15-6-8-32(9-7-15)16-4-5-16/h14-16H,4-13H2,1-3H3,(H,29,30,31)
• InChIKey: HNYAQFWQUGLMJH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 122606432) is tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(Br)c(Cl)cc23)CC1.

What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is HNYAQFWQUGLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrClFN6O2/c1-25(2,3)36-24(35)34-12-10-33(11-13-34)22-17-14-18(27)19(26)20(28)21(17)30-23(31-22)29-15-6-8-32(9-7-15)16-4-5-16/h14-16H,4-13H2,1-3H3,(H,29,30,31).

What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 583.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-bromo-6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).