[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone

C27H24ClFN8O — CID 53251816

IUPAC[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H24ClFN8O/c1-16(35-26-23-25(32-14-31-23)33-15-34-26)20-13-21(28)19-6-3-7-30-22(19)24(20)36-8-10-37(11-9-36)27(38)17-4-2-5-18(29)12-17/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,34,35)
InChIKeyOVSLSEGQWXGGNG-UHFFFAOYSA-N
MW531.00 g/mol
LogP4.83
Rot. Bonds5

About [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 53251816) has the molecular formula C27H24ClFN8O and a molecular weight of 531.00 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID53251816
Molecular FormulaC27H24ClFN8O
Molecular Weight531.00 g/mol
Exact Mass530.17
IUPAC Name[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H24ClFN8O/c1-16(35-26-23-25(32-14-31-23)33-15-34-26)20-13-21(28)19-6-3-7-30-22(19)24(20)36-8-10-37(11-9-36)27(38)17-4-2-5-18(29)12-17/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,34,35)
InChIKeyOVSLSEGQWXGGNG-UHFFFAOYSA-N
XLogP4.83
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 53251816) is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is OVSLSEGQWXGGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O/c1-16(35-26-23-25(32-14-31-23)33-15-34-26)20-13-21(28)19-6-3-7-30-22(19)24(20)36-8-10-37(11-9-36)27(38)17-4-2-5-18(29)12-17/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,34,35).
What are the key properties of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 531.00 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 53251816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).