6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one

C24H23ClN6O2 — CID 3233676

IUPAC6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1
InChIInChI=1S/C24H23ClN6O2/c1-33-19-4-2-3-16(13-19)15-31-22-20(14-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-5-7-18(25)8-6-17/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyKHYYVRIEKYBOIM-UHFFFAOYSA-N
MW462.94 g/mol
LogP2.97
Rot. Bonds5

About 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one

6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one (PubChem CID 3233676) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one
PubChem CID3233676
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1
InChIInChI=1S/C24H23ClN6O2/c1-33-19-4-2-3-16(13-19)15-31-22-20(14-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-5-7-18(25)8-6-17/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyKHYYVRIEKYBOIM-UHFFFAOYSA-N
XLogP2.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one (CID 3233676) is 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one is COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1.
What is the InChIKey of 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The InChIKey is KHYYVRIEKYBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-33-19-4-2-3-16(13-19)15-31-22-20(14-27-24(29-22)30-11-9-26-10-12-30)28-21(23(31)32)17-5-7-18(25)8-6-17/h2-8,13-14,26H,9-12,15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one has a molecular weight of 462.94 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-2-piperazin-1-ylpteridin-7-one is sourced from PubChem (CID 3233676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).