2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile

C46H49F2N11O5S — CID 177011179

About 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile

2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile (PubChem CID 177011179) has the molecular formula C46H49F2N11O5S and a molecular weight of 906.03 g/mol. Its IUPAC name is 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile
• PubChem CID: 177011179
• Molecular Formula: C46H49F2N11O5S
• Molecular Weight: 906.03 g/mol
• Exact Mass: 905.36
• IUPAC Name: 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile
• SMILES: CC1CCN(SNc2ccc(F)c(Oc3ccc4ncn(C5COC6(CCN(C7CC8(C7)CN(c7cc9c(cc7F)c(N7CCC(=O)NC7=O)nn9C)C8)CC6)C5)c(=O)c4c3)c2C#N)C1
• InChI: InChI=1S/C46H49F2N11O5S/c1-27-7-11-57(22-27)65-53-37-6-4-34(47)41(33(37)21-49)64-30-3-5-36-31(15-30)43(61)59(26-50-36)29-20-46(63-23-29)9-13-55(14-10-46)28-18-45(19-28)24-56(25-45)39-17-38-32(16-35(39)48)42(52-54(38)2)58-12-8-40(60)51-44(58)62/h3-6,15-17,26-29,53H,7-14,18-20,22-25H2,1-2H3,(H,51,60,62)
• InChIKey: OTTVQIBVTZWKRF-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.03
LogP ≤ 5	6.45
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-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile?

The IUPAC name of 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile (CID 177011179) is 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile.

What is the SMILES notation for 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile?

The canonical SMILES for 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile is CC1CCN(SNc2ccc(F)c(Oc3ccc4ncn(C5COC6(CCN(C7CC8(C7)CN(c7cc9c(cc7F)c(N7CCC(=O)NC7=O)nn9C)C8)CC6)C5)c(=O)c4c3)c2C#N)C1.

What is the InChIKey of 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile?

The InChIKey is OTTVQIBVTZWKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N11O5S/c1-27-7-11-57(22-27)65-53-37-6-4-34(47)41(33(37)21-49)64-30-3-5-36-31(15-30)43(61)59(26-50-36)29-20-46(63-23-29)9-13-55(14-10-46)28-18-45(19-28)24-56(25-45)39-17-38-32(16-35(39)48)42(52-54(38)2)58-12-8-40(60)51-44(58)62/h3-6,15-17,26-29,53H,7-14,18-20,22-25H2,1-2H3,(H,51,60,62).

What are the key properties of 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile?

2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile has a molecular weight of 906.03 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile is sourced from PubChem (CID 177011179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).