7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

C26H26FN5O — CID 163290836

IUPAC7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc(F)cc4CN)cc3n1)CN(C)CC2
InChIInChI=1S/C26H26FN5O/c1-32-8-7-16-12-25(33-2)24(11-20(16)15-32)31-26-29-14-18-4-3-17(10-23(18)30-26)22-6-5-21(27)9-19(22)13-28/h3-6,9-12,14H,7-8,13,15,28H2,1-2H3,(H,29,30,31)
InChIKeyYIKFWQSSYXJPJH-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.63
Rot. Bonds5

About 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (PubChem CID 163290836) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
PubChem CID163290836
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc(F)cc4CN)cc3n1)CN(C)CC2
InChIInChI=1S/C26H26FN5O/c1-32-8-7-16-12-25(33-2)24(11-20(16)15-32)31-26-29-14-18-4-3-17(10-23(18)30-26)22-6-5-21(27)9-19(22)13-28/h3-6,9-12,14H,7-8,13,15,28H2,1-2H3,(H,29,30,31)
InChIKeyYIKFWQSSYXJPJH-UHFFFAOYSA-N
XLogP4.63
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The IUPAC name of 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (CID 163290836) is 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The canonical SMILES for 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4ccc(F)cc4CN)cc3n1)CN(C)CC2.
What is the InChIKey of 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The InChIKey is YIKFWQSSYXJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-32-8-7-16-12-25(33-2)24(11-20(16)15-32)31-26-29-14-18-4-3-17(10-23(18)30-26)22-6-5-21(27)9-19(22)13-28/h3-6,9-12,14H,7-8,13,15,28H2,1-2H3,(H,29,30,31).
What are the key properties of 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine has a molecular weight of 443.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is sourced from PubChem (CID 163290836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).