[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate

C44H50FN9O11S2 — CID 177010495

About [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate

[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate (PubChem CID 177010495) has the molecular formula C44H50FN9O11S2 and a molecular weight of 964.07 g/mol. Its IUPAC name is [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate
• PubChem CID: 177010495
• Molecular Formula: C44H50FN9O11S2
• Molecular Weight: 964.07 g/mol
• Exact Mass: 963.31
• IUPAC Name: [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc(N8CCC(=O)NC8=O)cc7OS(C)(=O)=O)CC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C44H50FN9O11S2/c1-4-50(2)67(61,62)49-37-10-8-35(45)41(34(37)24-46)64-31-6-9-36-33(22-31)42(57)54(27-47-36)30-23-44(63-26-30)14-19-52(20-15-44)40(56)25-51-16-11-28(12-17-51)32-7-5-29(21-38(32)65-66(3,59)60)53-18-13-39(55)48-43(53)58/h5-10,21-22,27-28,30,49H,4,11-20,23,25-26H2,1-3H3,(H,48,55,58)/t30-/m1/s1
• InChIKey: WPZGXXFDSFDDTE-SSEXGKCCSA-N
• XLogP: 3.79
• TPSA: 242.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.07
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate?

The IUPAC name of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate (CID 177010495) is [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate.

What is the SMILES notation for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate?

The canonical SMILES for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc(N8CCC(=O)NC8=O)cc7OS(C)(=O)=O)CC6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate?

The InChIKey is WPZGXXFDSFDDTE-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H50FN9O11S2/c1-4-50(2)67(61,62)49-37-10-8-35(45)41(34(37)24-46)64-31-6-9-36-33(22-31)42(57)54(27-47-36)30-23-44(63-26-30)14-19-52(20-15-44)40(56)25-51-16-11-28(12-17-51)32-7-5-29(21-38(32)65-66(3,59)60)53-18-13-39(55)48-43(53)58/h5-10,21-22,27-28,30,49H,4,11-20,23,25-26H2,1-3H3,(H,48,55,58)/t30-/m1/s1.

What are the key properties of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate?

[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate has a molecular weight of 964.07 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate is sourced from PubChem (CID 177010495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).