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

C23H20ClFN6O — CID 3234391

IUPAC6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one
SMILESO=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O/c24-17-5-3-16(4-6-17)20-22(32)31(14-15-1-7-18(25)8-2-15)21-19(28-20)13-27-23(29-21)30-11-9-26-10-12-30/h1-8,13,26H,9-12,14H2
InChIKeyGBQOHTRRLSBCND-UHFFFAOYSA-N
MW450.91 g/mol
LogP3.10
Rot. Bonds4

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

6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one (PubChem CID 3234391) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one
PubChem CID3234391
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one
SMILESO=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O/c24-17-5-3-16(4-6-17)20-22(32)31(14-15-1-7-18(25)8-2-15)21-19(28-20)13-27-23(29-21)30-11-9-26-10-12-30/h1-8,13,26H,9-12,14H2
InChIKeyGBQOHTRRLSBCND-UHFFFAOYSA-N
XLogP3.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one (CID 3234391) is 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one is O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
The InChIKey is GBQOHTRRLSBCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c24-17-5-3-16(4-6-17)20-22(32)31(14-15-1-7-18(25)8-2-15)21-19(28-20)13-27-23(29-21)30-11-9-26-10-12-30/h1-8,13,26H,9-12,14H2.
What are the key properties of 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one?
6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one has a molecular weight of 450.91 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one is sourced from PubChem (CID 3234391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).