tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H37BrClFN6O2 — CID 135387751

About tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387751) has the molecular formula C27H37BrClFN6O2 and a molecular weight of 611.99 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 135387751
• Molecular Formula: C27H37BrClFN6O2
• Molecular Weight: 611.99 g/mol
• Exact Mass: 610.18
• IUPAC Name: tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(c2nc(N(C3CCNCC3)C3CC3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37BrClFN6O2/c1-15-14-35(26(37)38-27(3,4)5)16(2)13-34(15)24-19-12-20(29)21(28)22(30)23(19)32-25(33-24)36(17-6-7-17)18-8-10-31-11-9-18/h12,15-18,31H,6-11,13-14H2,1-5H3/t15-,16-/m0/s1
• InChIKey: SJGBMPRIPPOYBD-HOTGVXAUSA-N
• XLogP: 5.74
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.99
LogP ≤ 5	5.74
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 (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387751) is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2nc(N(C3CCNCC3)C3CC3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is SJGBMPRIPPOYBD-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H37BrClFN6O2/c1-15-14-35(26(37)38-27(3,4)5)16(2)13-34(15)24-19-12-20(29)21(28)22(30)23(19)32-25(33-24)36(17-6-7-17)18-8-10-31-11-9-18/h12,15-18,31H,6-11,13-14H2,1-5H3/t15-,16-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 611.99 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[cyclopropyl(piperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).