tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate

C34H38F2N6O6S — CID 171069551

About tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171069551) has the molecular formula C34H38F2N6O6S and a molecular weight of 696.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 171069551
• Molecular Formula: C34H38F2N6O6S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.25
• IUPAC Name: tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C34H38F2N6O6S/c1-22-29(38-49(45,46)41-14-13-23(35)20-41)12-10-28(36)31(22)47-26-9-11-30-27(19-26)32(43)42(21-37-30)25-7-5-24(6-8-25)39-15-17-40(18-16-39)33(44)48-34(2,3)4/h5-12,19,21,23,38H,13-18,20H2,1-4H3/t23-/m1/s1
• InChIKey: WLGQUPMLSLKZMQ-HSZRJFAPSA-N
• XLogP: 5.38
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate (CID 171069551) is tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate is Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)c2c1.

What is the InChIKey of tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is WLGQUPMLSLKZMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H38F2N6O6S/c1-22-29(38-49(45,46)41-14-13-23(35)20-41)12-10-28(36)31(22)47-26-9-11-30-27(19-26)32(43)42(21-37-30)25-7-5-24(6-8-25)39-15-17-40(18-16-39)33(44)48-34(2,3)4/h5-12,19,21,23,38H,13-18,20H2,1-4H3/t23-/m1/s1.

What are the key properties of tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 696.78 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-[6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]-2-methylphenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171069551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).