tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C31H33FN10O8S — CID 166169105

About tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 166169105) has the molecular formula C31H33FN10O8S and a molecular weight of 724.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 166169105
• Molecular Formula: C31H33FN10O8S
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.22
• IUPAC Name: tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)c(=O)c3c2[N+](=O)[O-])c1C#N
• InChI: InChI=1S/C31H33FN10O8S/c1-6-38(5)51(47,48)37-22-8-7-21(32)27(20(22)15-33)49-24-10-9-23-25(26(24)42(45)46)28(43)41(18-36-23)19-16-34-29(35-17-19)39-11-13-40(14-12-39)30(44)50-31(2,3)4/h7-10,16-18,37H,6,11-14H2,1-5H3
• InChIKey: MBXCBGAIHMSGQB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 219.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 166169105) is tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)c(=O)c3c2[N+](=O)[O-])c1C#N.

What is the InChIKey of tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is MBXCBGAIHMSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O8S/c1-6-38(5)51(47,48)37-22-8-7-21(32)27(20(22)15-33)49-24-10-9-23-25(26(24)42(45)46)28(43)41(18-36-23)19-16-34-29(35-17-19)39-11-13-40(14-12-39)30(44)50-31(2,3)4/h7-10,16-18,37H,6,11-14H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 724.73 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166169105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).