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

C28H25ClFN7O — CID 58368571

IUPAC[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C28H25ClFN7O/c1-17(12-23-25-27(34-15-32-23)35-16-33-25)21-14-22(29)20-6-3-7-31-24(20)26(21)36-8-10-37(11-9-36)28(38)18-4-2-5-19(30)13-18/h2-7,13-17H,8-12H2,1H3,(H,32,33,34,35)
InChIKeyTXBWWRFETMANKA-UHFFFAOYSA-N
MW530.01 g/mol
LogP5.00
Rot. Bonds5

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

[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 58368571) has the molecular formula C28H25ClFN7O and a molecular weight of 530.01 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID58368571
Molecular FormulaC28H25ClFN7O
Molecular Weight530.01 g/mol
Exact Mass529.18
IUPAC Name[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C28H25ClFN7O/c1-17(12-23-25-27(34-15-32-23)35-16-33-25)21-14-22(29)20-6-3-7-31-24(20)26(21)36-8-10-37(11-9-36)28(38)18-4-2-5-19(30)13-18/h2-7,13-17H,8-12H2,1H3,(H,32,33,34,35)
InChIKeyTXBWWRFETMANKA-UHFFFAOYSA-N
XLogP5.00
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-chloro-N-[2-(dimethylamino)ethyl]-6H-indolo[3,2-b]quinoxaline-4-carboxamide
CID 10832803
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73330891
4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73330894
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-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331186
3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720459
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]benzamide
CID 135156203
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 58072885

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 58368571) is [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is CC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is TXBWWRFETMANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O/c1-17(12-23-25-27(34-15-32-23)35-16-33-25)21-14-22(29)20-6-3-7-31-24(20)26(21)36-8-10-37(11-9-36)28(38)18-4-2-5-19(30)13-18/h2-7,13-17H,8-12H2,1H3,(H,32,33,34,35).
What are the key properties of [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 530.01 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 58368571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).