8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one

C23H24N6O2S — CID 3235318

IUPAC8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)23-24-14-18-21(26-23)29(15-16-5-3-6-17(13-16)31-2)22(30)20(25-18)19-7-4-12-32-19/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyOEVULQJWXGHHCA-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.72
Rot. Bonds5

About 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one

8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one (PubChem CID 3235318) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one
PubChem CID3235318
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)23-24-14-18-21(26-23)29(15-16-5-3-6-17(13-16)31-2)22(30)20(25-18)19-7-4-12-32-19/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyOEVULQJWXGHHCA-UHFFFAOYSA-N
XLogP2.72
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-[(3-methoxyphenyl)methyl]-6-methyl-2-(4-methylpiperazin-1-yl)pteridin-7-one
CID 3235243
3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
CID 3232700
6-(4-methoxyphenyl)-2-morpholin-4-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3234928
6-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233264
8-(4-methoxyphenyl)-2-morpholin-4-yl-6-thiophen-2-ylpteridin-7-one
CID 3233814
6-methyl-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232712
8-methyl-2-(4-methylpiperazin-1-yl)-6-phenylpteridin-7-one
CID 3234627
8-[(3-methoxyphenyl)methyl]-6-methyl-2-phenoxypteridin-7-one
CID 3235277
4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 166601593
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
1-[(3-methoxyphenyl)methyl]-4-(7-methylpurin-2-yl)piperazin-2-one
CID 157019296

Frequently Asked Questions

What is the IUPAC name of 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one (CID 3235318) is 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one is COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1.
What is the InChIKey of 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one?
The InChIKey is OEVULQJWXGHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)23-24-14-18-21(26-23)29(15-16-5-3-6-17(13-16)31-2)22(30)20(25-18)19-7-4-12-32-19/h3-7,12-14H,8-11,15H2,1-2H3.
What are the key properties of 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one?
8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one has a molecular weight of 448.55 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3235318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).