4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C31H35ClF5N7O2 — CID 166080519

About 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166080519) has the molecular formula C31H35ClF5N7O2 and a molecular weight of 668.11 g/mol. Its IUPAC name is 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166080519
• Molecular Formula: C31H35ClF5N7O2
• Molecular Weight: 668.11 g/mol
• Exact Mass: 667.25
• IUPAC Name: 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: FC1CC2CCCN2C1.[H]/N=C/c1c(N)cc(C)c(OC(F)(F)Cl)c1-c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F
• InChI: InChI=1S/C24H23ClF4N6O2.C7H12FN/c1-10-5-16(31)14(7-30)17(21(10)37-24(25,28)29)18-15(26)6-13-20(19(18)27)33-23(36-2)34-22(13)35-8-11-3-4-12(9-35)32-11;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12,30,32H,3-4,8-9,31H2,1-2H3;6-7H,1-5H2/b30-7+
• InChIKey: QZOVFLOAACXHMK-BJRMNWQVSA-N
• XLogP: 5.77
• TPSA: 112.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.11
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166080519) is 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is FC1CC2CCCN2C1.[H]/N=C/c1c(N)cc(C)c(OC(F)(F)Cl)c1-c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F.

What is the InChIKey of 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QZOVFLOAACXHMK-BJRMNWQVSA-N. The full InChI is InChI=1S/C24H23ClF4N6O2.C7H12FN/c1-10-5-16(31)14(7-30)17(21(10)37-24(25,28)29)18-15(26)6-13-20(19(18)27)33-23(36-2)34-22(13)35-8-11-3-4-12(9-35)32-11;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12,30,32H,3-4,8-9,31H2,1-2H3;6-7H,1-5H2/b30-7+;.

What are the key properties of 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 668.11 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166080519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).