N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine

C38H37F2N5 — CID 71181090

About N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine

N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine (PubChem CID 71181090) has the molecular formula C38H37F2N5 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine.

Molecular Properties

• Compound Name: N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
• PubChem CID: 71181090
• Molecular Formula: C38H37F2N5
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.30
• IUPAC Name: N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
• SMILES: Cc1c(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2nc3c4ccc(F)cc4ccn3c2C)nc2c3ccc(F)cc3ccn12
• InChI: InChI=1S/C38H37F2N5/c1-22-33(41-35-31-11-9-28(39)17-24(31)13-15-43(22)35)45(30-20-26(37(3,4)5)19-27(21-30)38(6,7)8)34-23(2)44-16-14-25-18-29(40)10-12-32(25)36(44)42-34/h9-21H,1-8H3
• InChIKey: JMDWRPLBBJXJSM-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 37.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?

The IUPAC name of N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine (CID 71181090) is N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine.

What is the SMILES notation for N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?

The canonical SMILES for N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine is Cc1c(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2nc3c4ccc(F)cc4ccn3c2C)nc2c3ccc(F)cc3ccn12.

What is the InChIKey of N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?

The InChIKey is JMDWRPLBBJXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N5/c1-22-33(41-35-31-11-9-28(39)17-24(31)13-15-43(22)35)45(30-20-26(37(3,4)5)19-27(21-30)38(6,7)8)34-23(2)44-16-14-25-18-29(40)10-12-32(25)36(44)42-34/h9-21H,1-8H3.

What are the key properties of N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?

N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine has a molecular weight of 601.75 g/mol, XLogP of 10.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-ditert-butylphenyl)-8-fluoro-N-(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine is sourced from PubChem (CID 71181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).