2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine

C26H24Cl4N16 — CID 157170667

IUPAC2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine
SMILESCc1nc(C)c2ncn(C)c2n1.Cc1nc(Cl)nc2c1ncn2C.Cc1nc(Cl)nc2nc[nH]c12.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C8H10N4.C7H7ClN4.C6H5ClN4.C5H2Cl2N4/c1-5-7-8(11-6(2)10-5)12(3)4-9-7;1-4-5-6(11-7(8)10-4)12(2)3-9-5;1-3-4-5(9-2-8-4)11-6(7)10-3;6-3-2-4(9-1-8-2)11-5(7)10-3/h4H,1-3H3;3H,1-2H3;2H,1H3,(H,8,9,10,11);1H,(H,8,9,10,11)
InChIKeyANKRMAKVYRULPO-UHFFFAOYSA-N
MW702.40 g/mol
LogP5.28
Rot. Bonds

About 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine

2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine (PubChem CID 157170667) has the molecular formula C26H24Cl4N16 and a molecular weight of 702.40 g/mol. Its IUPAC name is 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine.

Molecular Properties

Compound Name2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine
PubChem CID157170667
Molecular FormulaC26H24Cl4N16
Molecular Weight702.40 g/mol
Exact Mass700.11
IUPAC Name2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine
SMILESCc1nc(C)c2ncn(C)c2n1.Cc1nc(Cl)nc2c1ncn2C.Cc1nc(Cl)nc2nc[nH]c12.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C8H10N4.C7H7ClN4.C6H5ClN4.C5H2Cl2N4/c1-5-7-8(11-6(2)10-5)12(3)4-9-7;1-4-5-6(11-7(8)10-4)12(2)3-9-5;1-3-4-5(9-2-8-4)11-6(7)10-3;6-3-2-4(9-1-8-2)11-5(7)10-3/h4H,1-3H3;3H,1-2H3;2H,1H3,(H,8,9,10,11);1H,(H,8,9,10,11)
InChIKeyANKRMAKVYRULPO-UHFFFAOYSA-N
XLogP5.28
TPSA196.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

2,6-dichloro-7H-purine
CID 10750289
potassium;2,6-dichloro-7H-purine;hydride
CID 173320369
2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
2-chloro-9-(oxan-2-yl)purin-6-amine;2,6-dichloro-7H-purine;8-methoxy-2-methyl-7H-purin-6-amine;2-methyl-9-(oxan-2-yl)purin-6-amine
CID 158654548
2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
2,6-dichloro-7H-purine;tetrabutylazanium
CID 87468349
acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine
CID 158017317
2-chloro-N-(4-chlorophenyl)-9-methylpurin-6-amine
CID 59293637
benzoic acid;2,6-dichloro-7H-purine
CID 155059371
2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024
2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol
CID 165025031
4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
CID 161355041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine?
The IUPAC name of 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine (CID 157170667) is 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine.
What is the SMILES notation for 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine?
The canonical SMILES for 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine is Cc1nc(C)c2ncn(C)c2n1.Cc1nc(Cl)nc2c1ncn2C.Cc1nc(Cl)nc2nc[nH]c12.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine?
The InChIKey is ANKRMAKVYRULPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4.C7H7ClN4.C6H5ClN4.C5H2Cl2N4/c1-5-7-8(11-6(2)10-5)12(3)4-9-7;1-4-5-6(11-7(8)10-4)12(2)3-9-5;1-3-4-5(9-2-8-4)11-6(7)10-3;6-3-2-4(9-1-8-2)11-5(7)10-3/h4H,1-3H3;3H,1-2H3;2H,1H3,(H,8,9,10,11);1H,(H,8,9,10,11).
What are the key properties of 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine?
2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine has a molecular weight of 702.40 g/mol, XLogP of 5.28, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine is sourced from PubChem (CID 157170667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).