N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine

C22H17ClFN7 — CID 53250233

IUPACN-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C22H17ClFN7/c1-2-17(30-22-20-21(26-10-25-20)27-11-28-22)15-9-16(23)14-6-7-29-31-19(14)18(15)12-4-3-5-13(24)8-12/h3-11,17H,2H2,1H3,(H2,25,26,27,28,30)
InChIKeyMVNMMAYYZSUZKJ-UHFFFAOYSA-N
MW433.88 g/mol
LogP5.32
Rot. Bonds5

About N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine

N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine (PubChem CID 53250233) has the molecular formula C22H17ClFN7 and a molecular weight of 433.88 g/mol. Its IUPAC name is N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine
PubChem CID53250233
Molecular FormulaC22H17ClFN7
Molecular Weight433.88 g/mol
Exact Mass433.12
IUPAC NameN-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C22H17ClFN7/c1-2-17(30-22-20-21(26-10-25-20)27-11-28-22)15-9-16(23)14-6-7-29-31-19(14)18(15)12-4-3-5-13(24)8-12/h3-11,17H,2H2,1H3,(H2,25,26,27,28,30)
InChIKeyMVNMMAYYZSUZKJ-UHFFFAOYSA-N
XLogP5.32
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine (CID 53250233) is N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine is CCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine?
The InChIKey is MVNMMAYYZSUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7/c1-2-17(30-22-20-21(26-10-25-20)27-11-28-22)15-9-16(23)14-6-7-29-31-19(14)18(15)12-4-3-5-13(24)8-12/h3-11,17H,2H2,1H3,(H2,25,26,27,28,30).
What are the key properties of N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine has a molecular weight of 433.88 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]propyl]-7H-purin-6-amine is sourced from PubChem (CID 53250233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).