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

C22H22N6O2S — CID 3234562

IUPAC8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIInChI=1S/C22H22N6O2S/c1-30-16-5-2-4-15(12-16)14-28-20-17(25-19(21(28)29)18-6-3-11-31-18)13-24-22(26-20)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10,14H2,1H3
InChIKeyVORMSOCEUSVILQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.38
Rot. Bonds5

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

8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234562) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
PubChem CID3234562
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIInChI=1S/C22H22N6O2S/c1-30-16-5-2-4-15(12-16)14-28-20-17(25-19(21(28)29)18-6-3-11-31-18)13-24-22(26-20)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10,14H2,1H3
InChIKeyVORMSOCEUSVILQ-UHFFFAOYSA-N
XLogP2.38
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (CID 3234562) is 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1.
What is the InChIKey of 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The InChIKey is VORMSOCEUSVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-30-16-5-2-4-15(12-16)14-28-20-17(25-19(21(28)29)18-6-3-11-31-18)13-24-22(26-20)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10,14H2,1H3.
What are the key properties of 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one has a molecular weight of 434.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).