8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C22H29ClN6O2 — CID 4902808

IUPAC8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1
InChIInChI=1S/C22H29ClN6O2/c1-14(2)12-29-18(24-20-19(29)21(30)25-22(31)26(20)4)13-27-7-9-28(10-8-27)17-11-16(23)6-5-15(17)3/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyHNWLVGGTLIZZEY-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.36
Rot. Bonds5

About 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4902808) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4902808
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1
InChIInChI=1S/C22H29ClN6O2/c1-14(2)12-29-18(24-20-19(29)21(30)25-22(31)26(20)4)13-27-7-9-28(10-8-27)17-11-16(23)6-5-15(17)3/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyHNWLVGGTLIZZEY-UHFFFAOYSA-N
XLogP2.36
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 4902808) is 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1.
What is the InChIKey of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is HNWLVGGTLIZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-14(2)12-29-18(24-20-19(29)21(30)25-22(31)26(20)4)13-27-7-9-28(10-8-27)17-11-16(23)6-5-15(17)3/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,25,30,31).
What are the key properties of 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 444.97 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4902808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).