8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione

C20H19Cl3N4O2 — CID 10647347

IUPAC8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(CC2CC2)c(=O)n1CC1CC1
InChIInChI=1S/C20H19Cl3N4O2/c21-14-6-5-13(7-15(14)22)10-25-16-17(24-19(25)23)26(8-11-1-2-11)20(29)27(18(16)28)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2
InChIKeyGSHVWWNJCJCBGI-UHFFFAOYSA-N
MW453.76 g/mol
LogP4.19
Rot. Bonds6

About 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione

8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione (PubChem CID 10647347) has the molecular formula C20H19Cl3N4O2 and a molecular weight of 453.76 g/mol. Its IUPAC name is 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
PubChem CID10647347
Molecular FormulaC20H19Cl3N4O2
Molecular Weight453.76 g/mol
Exact Mass452.06
IUPAC Name8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(CC2CC2)c(=O)n1CC1CC1
InChIInChI=1S/C20H19Cl3N4O2/c21-14-6-5-13(7-15(14)22)10-25-16-17(24-19(25)23)26(8-11-1-2-11)20(29)27(18(16)28)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2
InChIKeyGSHVWWNJCJCBGI-UHFFFAOYSA-N
XLogP4.19
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione
CID 44533036
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 70079564
3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione
CID 54378968
8-amino-1,3-bis(cyclopropylmethyl)-7-methylpurine-2,6-dione
CID 10039809
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione (CID 10647347) is 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione is O=c1c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(CC2CC2)c(=O)n1CC1CC1.
What is the InChIKey of 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The InChIKey is GSHVWWNJCJCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O2/c21-14-6-5-13(7-15(14)22)10-25-16-17(24-19(25)23)26(8-11-1-2-11)20(29)27(18(16)28)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2.
What are the key properties of 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione has a molecular weight of 453.76 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 10647347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).