1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione

C21H31N7O2S — CID 121370192

IUPAC1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCc1csc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCC(C)C)CC2)n1
InChIInChI=1S/C21H31N7O2S/c1-14(2)6-7-28-16(23-18-17(28)19(29)25(5)21(30)24(18)4)12-26-8-10-27(11-9-26)20-22-15(3)13-31-20/h13-14H,6-12H2,1-5H3
InChIKeyUOKUHBDJRIBCJB-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.57
Rot. Bonds6

About 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione (PubChem CID 121370192) has the molecular formula C21H31N7O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione
PubChem CID121370192
Molecular FormulaC21H31N7O2S
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC Name1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCc1csc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCC(C)C)CC2)n1
InChIInChI=1S/C21H31N7O2S/c1-14(2)6-7-28-16(23-18-17(28)19(29)25(5)21(30)24(18)4)12-26-8-10-27(11-9-26)20-22-15(3)13-31-20/h13-14H,6-12H2,1-5H3
InChIKeyUOKUHBDJRIBCJB-UHFFFAOYSA-N
XLogP1.57
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione (CID 121370192) is 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione is Cc1csc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCC(C)C)CC2)n1.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The InChIKey is UOKUHBDJRIBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2S/c1-14(2)6-7-28-16(23-18-17(28)19(29)25(5)21(30)24(18)4)12-26-8-10-27(11-9-26)20-22-15(3)13-31-20/h13-14H,6-12H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione has a molecular weight of 445.59 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 121370192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).