2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine

C21H26ClFN6 — CID 170433217

IUPAC2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine
SMILESCC(C)C(c1ccc(F)cc1)N1C[C@H](C)N(c2nc(Cl)nc3nc[nH]c23)C[C@H]1C
InChIInChI=1S/C21H26ClFN6/c1-12(2)18(15-5-7-16(23)8-6-15)28-9-14(4)29(10-13(28)3)20-17-19(25-11-24-17)26-21(22)27-20/h5-8,11-14,18H,9-10H2,1-4H3,(H,24,25,26,27)/t13-,14+,18?/m1/s1
InChIKeySUEJNOMSKLSAQC-RMAOKOMNSA-N
MW416.93 g/mol
LogP4.44
Rot. Bonds4

About 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine

2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine (PubChem CID 170433217) has the molecular formula C21H26ClFN6 and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine
PubChem CID170433217
Molecular FormulaC21H26ClFN6
Molecular Weight416.93 g/mol
Exact Mass416.19
IUPAC Name2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine
SMILESCC(C)C(c1ccc(F)cc1)N1C[C@H](C)N(c2nc(Cl)nc3nc[nH]c23)C[C@H]1C
InChIInChI=1S/C21H26ClFN6/c1-12(2)18(15-5-7-16(23)8-6-15)28-9-14(4)29(10-13(28)3)20-17-19(25-11-24-17)26-21(22)27-20/h5-8,11-14,18H,9-10H2,1-4H3,(H,24,25,26,27)/t13-,14+,18?/m1/s1
InChIKeySUEJNOMSKLSAQC-RMAOKOMNSA-N
XLogP4.44
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine with MolForge

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Related Compounds

2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine
CID 170433699
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
CID 170433630
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
[4-(2-chloro-7H-purin-6-yl)-5-methylmorpholin-2-yl]methanol
CID 104697888
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
CID 170433786
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine
CID 170433600
2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
CID 104787375
1-(2-chloro-7H-purin-6-yl)-N,N-dimethylpyrrolidin-3-amine
CID 104787342
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
2-chloro-N-[1-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697603

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine?
The IUPAC name of 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine (CID 170433217) is 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine.
What is the SMILES notation for 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine?
The canonical SMILES for 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine is CC(C)C(c1ccc(F)cc1)N1C[C@H](C)N(c2nc(Cl)nc3nc[nH]c23)C[C@H]1C.
What is the InChIKey of 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine?
The InChIKey is SUEJNOMSKLSAQC-RMAOKOMNSA-N. The full InChI is InChI=1S/C21H26ClFN6/c1-12(2)18(15-5-7-16(23)8-6-15)28-9-14(4)29(10-13(28)3)20-17-19(25-11-24-17)26-21(22)27-20/h5-8,11-14,18H,9-10H2,1-4H3,(H,24,25,26,27)/t13-,14+,18?/m1/s1.
What are the key properties of 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine?
2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine has a molecular weight of 416.93 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine is sourced from PubChem (CID 170433217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).