2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C43H48F2N10O5S — CID 177011311

About 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 177011311) has the molecular formula C43H48F2N10O5S and a molecular weight of 854.98 g/mol. Its IUPAC name is 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• PubChem CID: 177011311
• Molecular Formula: C43H48F2N10O5S
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.35
• IUPAC Name: 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C(C)COC4CCN(C5CCC(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C43H48F2N10O5S/c1-5-51(3)61-50-37-13-11-34(44)40(33(37)21-46)60-28-10-12-36-31(18-28)42(57)55(24-47-36)25(2)23-59-29-14-16-53(22-29)27-8-6-26(7-9-27)30-20-38-32(19-35(30)45)41(49-52(38)4)54-17-15-39(56)48-43(54)58/h10-13,18-20,24-27,29,50H,5-9,14-17,22-23H2,1-4H3,(H,48,56,58)
• InChIKey: RGWHIDJZTBUBRJ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 162.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The IUPAC name of 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 177011311) is 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The canonical SMILES for 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C(C)COC4CCN(C5CCC(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The InChIKey is RGWHIDJZTBUBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N10O5S/c1-5-51(3)61-50-37-13-11-34(44)40(33(37)21-46)60-28-10-12-36-31(18-28)42(57)55(24-47-36)25(2)23-59-29-14-16-53(22-29)27-8-6-26(7-9-27)30-20-38-32(19-35(30)45)41(49-52(38)4)54-17-15-39(56)48-43(54)58/h10-13,18-20,24-27,29,50H,5-9,14-17,22-23H2,1-4H3,(H,48,56,58).

What are the key properties of 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 854.98 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 177011311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).