3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

C22H25N7O2S2 — CID 664502

IUPAC3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C22H25N7O2S2/c1-15-14-33-22(23-15)32-13-12-29-17-18(26(2)21(31)25-19(17)30)24-20(29)28-10-8-27(9-11-28)16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,25,30,31)
InChIKeyUWXNMXLWNGPUNJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP2.31
Rot. Bonds6

About 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (PubChem CID 664502) has the molecular formula C22H25N7O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
PubChem CID664502
Molecular FormulaC22H25N7O2S2
Molecular Weight483.62 g/mol
Exact Mass483.15
IUPAC Name3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C22H25N7O2S2/c1-15-14-33-22(23-15)32-13-12-29-17-18(26(2)21(31)25-19(17)30)24-20(29)28-10-8-27(9-11-28)16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,25,30,31)
InChIKeyUWXNMXLWNGPUNJ-UHFFFAOYSA-N
XLogP2.31
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (CID 664502) is 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is Cc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is UWXNMXLWNGPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S2/c1-15-14-33-22(23-15)32-13-12-29-17-18(26(2)21(31)25-19(17)30)24-20(29)28-10-8-27(9-11-28)16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,25,30,31).
What are the key properties of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 483.62 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 664502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).