N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

C33H39F6N5 — CID 138645017

About N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 138645017) has the molecular formula C33H39F6N5 and a molecular weight of 619.70 g/mol. Its IUPAC name is N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 138645017
• Molecular Formula: C33H39F6N5
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.31
• IUPAC Name: N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCc1nc2c(NC(C)(C)C)nc3ccccc3c2n1Cc1c(C(F)(F)F)cc(CNCCC2CC2)cc1C(F)(F)F
• InChI: InChI=1S/C33H39F6N5/c1-5-6-11-27-42-28-29(22-9-7-8-10-26(22)41-30(28)43-31(2,3)4)44(27)19-23-24(32(34,35)36)16-21(17-25(23)33(37,38)39)18-40-15-14-20-12-13-20/h7-10,16-17,20,40H,5-6,11-15,18-19H2,1-4H3,(H,41,43)
• InChIKey: FWWNGFMIEKZZJJ-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 138645017) is N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(NC(C)(C)C)nc3ccccc3c2n1Cc1c(C(F)(F)F)cc(CNCCC2CC2)cc1C(F)(F)F.

What is the InChIKey of N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is FWWNGFMIEKZZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N5/c1-5-6-11-27-42-28-29(22-9-7-8-10-26(22)41-30(28)43-31(2,3)4)44(27)19-23-24(32(34,35)36)16-21(17-25(23)33(37,38)39)18-40-15-14-20-12-13-20/h7-10,16-17,20,40H,5-6,11-15,18-19H2,1-4H3,(H,41,43).

What are the key properties of N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 619.70 g/mol, XLogP of 9.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]-2,6-bis(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 138645017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).