7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C24H21F3N4O3 — CID 44525680

IUPAC7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2nccc3ccc(-c4ccc(N)nc4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N4O.C2HF3O2/c1-27-19-7-2-15(3-8-19)13-26-22-20-12-17(5-4-16(20)10-11-24-22)18-6-9-21(23)25-14-18;3-2(4,5)1(6)7/h2-12,14H,13H2,1H3,(H2,23,25)(H,24,26);(H,6,7)
InChIKeyBYWDQTGLCGTMCA-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.13
Rot. Bonds5

About 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid

7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525680) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44525680
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2nccc3ccc(-c4ccc(N)nc4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N4O.C2HF3O2/c1-27-19-7-2-15(3-8-19)13-26-22-20-12-17(5-4-16(20)10-11-24-22)18-6-9-21(23)25-14-18;3-2(4,5)1(6)7/h2-12,14H,13H2,1H3,(H2,23,25)(H,24,26);(H,6,7)
InChIKeyBYWDQTGLCGTMCA-UHFFFAOYSA-N
XLogP5.13
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 44525680) is 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid is COc1ccc(CNc2nccc3ccc(-c4ccc(N)nc4)cc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BYWDQTGLCGTMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.C2HF3O2/c1-27-19-7-2-15(3-8-19)13-26-22-20-12-17(5-4-16(20)10-11-24-22)18-6-9-21(23)25-14-18;3-2(4,5)1(6)7/h2-12,14H,13H2,1H3,(H2,23,25)(H,24,26);(H,6,7).
What are the key properties of 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).