N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine

C28H25F2N5 — CID 71180850

IUPACN-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
SMILESCc1c(N(c2nc3c4ccccc4c(F)cn3c2C)C(C)(C)C)nc2c3ccccc3c(F)cn12
InChIInChI=1S/C28H25F2N5/c1-16-24(31-26-20-12-8-6-10-18(20)22(29)14-33(16)26)35(28(3,4)5)25-17(2)34-15-23(30)19-11-7-9-13-21(19)27(34)32-25/h6-15H,1-5H3
InChIKeySMWVPAMAORQMRT-UHFFFAOYSA-N
MW469.54 g/mol
LogP7.12
Rot. Bonds2

About N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine

N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine (PubChem CID 71180850) has the molecular formula C28H25F2N5 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
PubChem CID71180850
Molecular FormulaC28H25F2N5
Molecular Weight469.54 g/mol
Exact Mass469.21
IUPAC NameN-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
SMILESCc1c(N(c2nc3c4ccccc4c(F)cn3c2C)C(C)(C)C)nc2c3ccccc3c(F)cn12
InChIInChI=1S/C28H25F2N5/c1-16-24(31-26-20-12-8-6-10-18(20)22(29)14-33(16)26)35(28(3,4)5)25-17(2)34-15-23(30)19-11-7-9-13-21(19)27(34)32-25/h6-15H,1-5H3
InChIKeySMWVPAMAORQMRT-UHFFFAOYSA-N
XLogP7.12
TPSA37.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?
The IUPAC name of N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine (CID 71180850) is N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine.
What is the SMILES notation for N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?
The canonical SMILES for N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine is Cc1c(N(c2nc3c4ccccc4c(F)cn3c2C)C(C)(C)C)nc2c3ccccc3c(F)cn12.
What is the InChIKey of N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?
The InChIKey is SMWVPAMAORQMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5/c1-16-24(31-26-20-12-8-6-10-18(20)22(29)14-33(16)26)35(28(3,4)5)25-17(2)34-15-23(30)19-11-7-9-13-21(19)27(34)32-25/h6-15H,1-5H3.
What are the key properties of N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine?
N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine has a molecular weight of 469.54 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine is sourced from PubChem (CID 71180850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).