N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine

C27H26ClFN8 — CID 123898380

IUPACN-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C27H26ClFN8/c1-17(35-27-24-26(32-15-31-24)33-16-34-27)20-13-21(28)19-6-4-8-30-23(19)25(20)37-11-9-36(10-12-37)14-18-5-2-3-7-22(18)29/h2-8,13,15-17H,9-12,14H2,1H3,(H2,31,32,33,34,35)
InChIKeyYQXSRWCRSGBNQA-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.19
Rot. Bonds6

About N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 123898380) has the molecular formula C27H26ClFN8 and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID123898380
Molecular FormulaC27H26ClFN8
Molecular Weight517.01 g/mol
Exact Mass516.20
IUPAC NameN-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C27H26ClFN8/c1-17(35-27-24-26(32-15-31-24)33-16-34-27)20-13-21(28)19-6-4-8-30-23(19)25(20)37-11-9-36(10-12-37)14-18-5-2-3-7-22(18)29/h2-8,13,15-17H,9-12,14H2,1H3,(H2,31,32,33,34,35)
InChIKeyYQXSRWCRSGBNQA-UHFFFAOYSA-N
XLogP5.19
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine (CID 123898380) is N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is YQXSRWCRSGBNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8/c1-17(35-27-24-26(32-15-31-24)33-16-34-27)20-13-21(28)19-6-4-8-30-23(19)25(20)37-11-9-36(10-12-37)14-18-5-2-3-7-22(18)29/h2-8,13,15-17H,9-12,14H2,1H3,(H2,31,32,33,34,35).
What are the key properties of N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 517.01 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 123898380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).