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

C27H24ClFN8O — CID 67248228

IUPAC[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C27H24ClFN8O/c28-21-14-18(7-9-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)2-1-8-30-22)36-10-12-37(13-11-36)27(38)17-3-5-19(29)6-4-17/h1-6,8,14-16H,7,9-13H2,(H2,31,32,33,34,35)
InChIKeyLAABDVOLWHUVIJ-UHFFFAOYSA-N
MW531.00 g/mol
LogP4.31
Rot. Bonds6

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

[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 67248228) has the molecular formula C27H24ClFN8O and a molecular weight of 531.00 g/mol. Its IUPAC name is [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID67248228
Molecular FormulaC27H24ClFN8O
Molecular Weight531.00 g/mol
Exact Mass530.17
IUPAC Name[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C27H24ClFN8O/c28-21-14-18(7-9-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)2-1-8-30-22)36-10-12-37(13-11-36)27(38)17-3-5-19(29)6-4-17/h1-6,8,14-16H,7,9-13H2,(H2,31,32,33,34,35)
InChIKeyLAABDVOLWHUVIJ-UHFFFAOYSA-N
XLogP4.31
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 54.31
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-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone (CID 67248228) is [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCN(c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1.
What is the InChIKey of [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is LAABDVOLWHUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O/c28-21-14-18(7-9-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)2-1-8-30-22)36-10-12-37(13-11-36)27(38)17-3-5-19(29)6-4-17/h1-6,8,14-16H,7,9-13H2,(H2,31,32,33,34,35).
What are the key properties of [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 531.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 67248228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).