N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride

C19H17Cl2FN8 — CID 141225547

IUPACN-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride
SMILESCl.Cl.Cn1cncc1-c1nc2c(F)cccc2cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C19H15FN8.2ClH/c1-28-10-21-7-14(28)16-12(5-11-3-2-4-13(20)15(11)27-16)6-22-18-17-19(24-8-23-17)26-9-25-18;;/h2-5,7-10H,6H2,1H3,(H2,22,23,24,25,26);2*1H
InChIKeyAKMYFGCEHGCHRL-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.90
Rot. Bonds4

About N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride

N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride (PubChem CID 141225547) has the molecular formula C19H17Cl2FN8 and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride
PubChem CID141225547
Molecular FormulaC19H17Cl2FN8
Molecular Weight447.31 g/mol
Exact Mass446.09
IUPAC NameN-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride
SMILESCl.Cl.Cn1cncc1-c1nc2c(F)cccc2cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C19H15FN8.2ClH/c1-28-10-21-7-14(28)16-12(5-11-3-2-4-13(20)15(11)27-16)6-22-18-17-19(24-8-23-17)26-9-25-18;;/h2-5,7-10H,6H2,1H3,(H2,22,23,24,25,26);2*1H
InChIKeyAKMYFGCEHGCHRL-UHFFFAOYSA-N
XLogP3.90
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride?
The IUPAC name of N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride (CID 141225547) is N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride.
What is the SMILES notation for N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride?
The canonical SMILES for N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride is Cl.Cl.Cn1cncc1-c1nc2c(F)cccc2cc1CNc1ncnc2nc[nH]c12.
What is the InChIKey of N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride?
The InChIKey is AKMYFGCEHGCHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8.2ClH/c1-28-10-21-7-14(28)16-12(5-11-3-2-4-13(20)15(11)27-16)6-22-18-17-19(24-8-23-17)26-9-25-18;;/h2-5,7-10H,6H2,1H3,(H2,22,23,24,25,26);2*1H.
What are the key properties of N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride?
N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride has a molecular weight of 447.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-fluoro-2-(3-methylimidazol-4-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;dihydrochloride is sourced from PubChem (CID 141225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).