N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

C21H13ClF2N6 — CID 25071606

IUPACN-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESFc1cc(F)cc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C21H13ClF2N6/c22-16-3-1-2-11-4-13(8-25-20-19-21(27-9-26-19)29-10-28-20)17(30-18(11)16)12-5-14(23)7-15(24)6-12/h1-7,9-10H,8H2,(H2,25,26,27,28,29)
InChIKeyZHWWDWCWGLEXOV-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.11
Rot. Bonds4

About N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (PubChem CID 25071606) has the molecular formula C21H13ClF2N6 and a molecular weight of 422.83 g/mol. Its IUPAC name is N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
PubChem CID25071606
Molecular FormulaC21H13ClF2N6
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC NameN-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESFc1cc(F)cc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C21H13ClF2N6/c22-16-3-1-2-11-4-13(8-25-20-19-21(27-9-26-19)29-10-28-20)17(30-18(11)16)12-5-14(23)7-15(24)6-12/h1-7,9-10H,8H2,(H2,25,26,27,28,29)
InChIKeyZHWWDWCWGLEXOV-UHFFFAOYSA-N
XLogP5.11
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (CID 25071606) is N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is Fc1cc(F)cc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is ZHWWDWCWGLEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N6/c22-16-3-1-2-11-4-13(8-25-20-19-21(27-9-26-19)29-10-28-20)17(30-18(11)16)12-5-14(23)7-15(24)6-12/h1-7,9-10H,8H2,(H2,25,26,27,28,29).
What are the key properties of N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 422.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 25071606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).