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

C23H23Cl2N7O2 — CID 1383914

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C23H23Cl2N7O2/c1-28-20-19(21(33)29(2)23(28)34)32(14-15-6-7-16(24)13-17(15)25)22(27-20)31-11-9-30(10-12-31)18-5-3-4-8-26-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBUXBCVVQDAUDEQ-UHFFFAOYSA-N
MW500.39 g/mol
LogP2.51
Rot. Bonds4

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

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (PubChem CID 1383914) has the molecular formula C23H23Cl2N7O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
PubChem CID1383914
Molecular FormulaC23H23Cl2N7O2
Molecular Weight500.39 g/mol
Exact Mass499.13
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C23H23Cl2N7O2/c1-28-20-19(21(33)29(2)23(28)34)32(14-15-6-7-16(24)13-17(15)25)22(27-20)31-11-9-30(10-12-31)18-5-3-4-8-26-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBUXBCVVQDAUDEQ-UHFFFAOYSA-N
XLogP2.51
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (CID 1383914) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)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)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is BUXBCVVQDAUDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O2/c1-28-20-19(21(33)29(2)23(28)34)32(14-15-6-7-16(24)13-17(15)25)22(27-20)31-11-9-30(10-12-31)18-5-3-4-8-26-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 500.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 1383914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).