1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

C27H27N7O2 — CID 1257961

IUPAC1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C27H27N7O2/c1-30-24-23(25(35)31(2)27(30)36)34(18-20-10-7-9-19-8-3-4-11-21(19)20)26(29-24)33-16-14-32(15-17-33)22-12-5-6-13-28-22/h3-13H,14-18H2,1-2H3
InChIKeyWQCGGUIMKBFHMV-UHFFFAOYSA-N
MW481.56 g/mol
LogP2.36
Rot. Bonds4

About 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (PubChem CID 1257961) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
PubChem CID1257961
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C27H27N7O2/c1-30-24-23(25(35)31(2)27(30)36)34(18-20-10-7-9-19-8-3-4-11-21(19)20)26(29-24)33-16-14-32(15-17-33)22-12-5-6-13-28-22/h3-13H,14-18H2,1-2H3
InChIKeyWQCGGUIMKBFHMV-UHFFFAOYSA-N
XLogP2.36
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 17071833
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 17071837
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121370430

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (CID 1257961) is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is WQCGGUIMKBFHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-30-24-23(25(35)31(2)27(30)36)34(18-20-10-7-9-19-8-3-4-11-21(19)20)26(29-24)33-16-14-32(15-17-33)22-12-5-6-13-28-22/h3-13H,14-18H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 481.56 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 1257961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).