7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

C23H24ClN7O2 — CID 3728434

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H24ClN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3
InChIKeyTXUZGMPZPNERNW-UHFFFAOYSA-N
MW465.95 g/mol
LogP1.86
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (PubChem CID 3728434) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
PubChem CID3728434
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H24ClN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3
InChIKeyTXUZGMPZPNERNW-UHFFFAOYSA-N
XLogP1.86
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (CID 3728434) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is TXUZGMPZPNERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 465.95 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 3728434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).