2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine

C122H115F11N28O6 — CID 161044880

About 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 161044880) has the molecular formula C122H115F11N28O6 and a molecular weight of 2278.43 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine
• PubChem CID: 161044880
• Molecular Formula: C122H115F11N28O6
• Molecular Weight: 2278.43 g/mol
• Exact Mass: 2276.94
• IUPAC Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c([N+](=O)[O-])cccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc([N+](=O)[O-])ccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C(F)(F)F)cc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc([N+](=O)[O-])cc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cccc(C(F)(F)F)c12
• InChI: InChI=1S/2C25H23F4N5.3C24H23FN6O2/c1-12-13-2-4-14(5-3-13)21(12)33-23-18-8-15(25(27,28)29)6-7-20(18)32-24(34-23)19-11-31-22-17(19)9-16(26)10-30-22;1-12-13-5-7-14(8-6-13)21(12)33-24-20-18(25(27,28)29)3-2-4-19(20)32-23(34-24)17-11-31-22-16(17)9-15(26)10-30-22;1-12-13-2-4-14(5-3-13)21(12)29-23-18-9-16(31(32)33)6-7-20(18)28-24(30-23)19-11-27-22-17(19)8-15(25)10-26-22;1-12-13-2-4-14(5-3-13)21(12)29-23-17-7-6-16(31(32)33)9-20(17)28-24(30-23)19-11-27-22-18(19)8-15(25)10-26-22;1-12-13-5-7-14(8-6-13)20(12)28-23-16-3-2-4-19(31(32)33)21(16)29-24(30-23)18-11-27-22-17(18)9-15(25)10-26-22/h6-14,21H,2-5H2,1H3,(H,30,31)(H,32,33,34);2-4,9-14,21H,5-8H2,1H3,(H,30,31)(H,32,33,34);2*6-14,21H,2-5H2,1H3,(H,26,27)(H,28,29,30);2-4,9-14,20H,5-8H2,1H3,(H,26,27)(H,28,29,30)
• InChIKey: UBJHGSHTVKXRSH-UHFFFAOYSA-N
• XLogP: 29.51
• TPSA: 461.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.43
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine?

The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine (CID 161044880) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine.

What is the SMILES notation for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine?

The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c([N+](=O)[O-])cccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc([N+](=O)[O-])ccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C(F)(F)F)cc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc([N+](=O)[O-])cc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cccc(C(F)(F)F)c12.

What is the InChIKey of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine?

The InChIKey is UBJHGSHTVKXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23F4N5.3C24H23FN6O2/c1-12-13-2-4-14(5-3-13)21(12)33-23-18-8-15(25(27,28)29)6-7-20(18)32-24(34-23)19-11-31-22-17(19)9-16(26)10-30-22;1-12-13-5-7-14(8-6-13)21(12)33-24-20-18(25(27,28)29)3-2-4-19(20)32-23(34-24)17-11-31-22-16(17)9-15(26)10-30-22;1-12-13-2-4-14(5-3-13)21(12)29-23-18-9-16(31(32)33)6-7-20(18)28-24(30-23)19-11-27-22-17(19)8-15(25)10-26-22;1-12-13-2-4-14(5-3-13)21(12)29-23-17-7-6-16(31(32)33)9-20(17)28-24(30-23)19-11-27-22-18(19)8-15(25)10-26-22;1-12-13-5-7-14(8-6-13)20(12)28-23-16-3-2-4-19(31(32)33)21(16)29-24(30-23)18-11-27-22-17(18)9-15(25)10-26-22/h6-14,21H,2-5H2,1H3,(H,30,31)(H,32,33,34);2-4,9-14,21H,5-8H2,1H3,(H,30,31)(H,32,33,34);2*6-14,21H,2-5H2,1H3,(H,26,27)(H,28,29,30);2-4,9-14,20H,5-8H2,1H3,(H,26,27)(H,28,29,30).

What are the key properties of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine?

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 2278.43 g/mol, XLogP of 29.51, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-nitroquinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 161044880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).