[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone

C27H24ClFN8O — CID 67249331

IUPAC[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C27H24ClFN8O/c28-21-14-17(6-8-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)5-2-7-30-22)36-9-11-37(12-10-36)27(38)18-3-1-4-19(29)13-18/h1-5,7,13-16H,6,8-12H2,(H2,31,32,33,34,35)
InChIKeyNVTXBABMRKZZEF-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]-(3-fluorophenyl)methanone

[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 67249331) 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]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID67249331
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]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C27H24ClFN8O/c28-21-14-17(6-8-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)5-2-7-30-22)36-9-11-37(12-10-36)27(38)18-3-1-4-19(29)13-18/h1-5,7,13-16H,6,8-12H2,(H2,31,32,33,34,35)
InChIKeyNVTXBABMRKZZEF-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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Related Compounds

(2-chlorophenyl)-[6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]methanone
CID 155739023
(4-{9-(3-Chloro-phenyl)-2-[2-(3H-imidazol-4-yl)-ethylamino]-9H-purin-6-ylamino}-phenyl)-piperidin-1-yl-methanone
CID 24762178
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide
CID 155560783
2-chloro-N-[2-(dimethylamino)ethyl]-6H-indolo[3,2-b]quinoxaline-4-carboxamide
CID 10832803
1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-benzoimidazol-2-ylmethyl)-piperazin-2-one
CID 44383242
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73330891
N-(3-fluorophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331038
N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331039
N-(3-chlorophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331041
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331185
4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 73331324
4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 73331464

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]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 67249331) is [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)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]-(3-fluorophenyl)methanone?
The InChIKey is NVTXBABMRKZZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O/c28-21-14-17(6-8-31-25-23-26(33-15-32-23)35-16-34-25)24(22-20(21)5-2-7-30-22)36-9-11-37(12-10-36)27(38)18-3-1-4-19(29)13-18/h1-5,7,13-16H,6,8-12H2,(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]-(3-fluorophenyl)methanone?
[4-[5-chloro-7-[2-(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 4.31, 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]-(3-fluorophenyl)methanone is sourced from PubChem (CID 67249331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).