2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C41H43F2N11O5S — CID 177011440

About 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 177011440) has the molecular formula C41H43F2N11O5S and a molecular weight of 839.93 g/mol. Its IUPAC name is 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• PubChem CID: 177011440
• Molecular Formula: C41H43F2N11O5S
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.31
• IUPAC Name: 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(C4)CN(C4CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC4)C5)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C41H43F2N11O5S/c1-4-49(2)60-48-33-8-6-30(42)37(29(33)19-44)59-26-5-7-32-27(15-26)39(56)54(23-45-32)25-18-41(58-20-25)21-52(22-41)24-9-12-51(13-10-24)35-17-34-28(16-31(35)43)38(47-50(34)3)53-14-11-36(55)46-40(53)57/h5-8,15-17,23-25,48H,4,9-14,18,20-22H2,1-3H3,(H,46,55,57)
• InChIKey: GUDDNQJJFMUYBU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The IUPAC name of 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 177011440) is 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The canonical SMILES for 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(C4)CN(C4CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC4)C5)c(=O)c3c2)c1C#N.

What is the InChIKey of 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The InChIKey is GUDDNQJJFMUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N11O5S/c1-4-49(2)60-48-33-8-6-30(42)37(29(33)19-44)59-26-5-7-32-27(15-26)39(56)54(23-45-32)25-18-41(58-20-25)21-52(22-41)24-9-12-51(13-10-24)35-17-34-28(16-31(35)43)38(47-50(34)3)53-14-11-36(55)46-40(53)57/h5-8,15-17,23-25,48H,4,9-14,18,20-22H2,1-3H3,(H,46,55,57).

What are the key properties of 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 839.93 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-7-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 177011440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).