3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine

C31H36F4N8O — CID 167239736

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine (PubChem CID 167239736) has the molecular formula C31H36F4N8O and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine
• PubChem CID: 167239736
• Molecular Formula: C31H36F4N8O
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.29
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine
• SMILES: Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@]4(C)CCCN4)nc3c2F)c2c(N)c(N)ccc2n1C
• InChI: InChI=1S/C31H36F4N8O/c1-15-22(24-21(42(15)3)8-7-20(36)26(24)37)23-19(31(33,34)35)11-18-27(25(23)32)40-29(44-14-30(2)9-4-10-38-30)41-28(18)43-12-16-5-6-17(13-43)39-16/h7-8,11,16-17,38-39H,4-6,9-10,12-14,36-37H2,1-3H3/t16?,17?,30-/m0/s1
• InChIKey: MMKYBMRUDAQQCG-UHIKRAFYSA-N
• XLogP: 4.88
• TPSA: 119.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine (CID 167239736) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine is Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@]4(C)CCCN4)nc3c2F)c2c(N)c(N)ccc2n1C.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine?

The InChIKey is MMKYBMRUDAQQCG-UHIKRAFYSA-N. The full InChI is InChI=1S/C31H36F4N8O/c1-15-22(24-21(42(15)3)8-7-20(36)26(24)37)23-19(31(33,34)35)11-18-27(25(23)32)40-29(44-14-30(2)9-4-10-38-30)41-28(18)43-12-16-5-6-17(13-43)39-16/h7-8,11,16-17,38-39H,4-6,9-10,12-14,36-37H2,1-3H3/t16?,17?,30-/m0/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine has a molecular weight of 612.68 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindole-4,5-diamine is sourced from PubChem (CID 167239736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).