6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

C22H21ClN6OS — CID 3233726

IUPAC6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIInChI=1S/C22H21ClN6OS/c1-27-8-10-28(11-9-27)22-24-13-18-20(26-22)29(14-17-3-2-12-31-17)21(30)19(25-18)15-4-6-16(23)7-5-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQDVIPTUAXBYHAD-UHFFFAOYSA-N
MW452.97 g/mol
LogP3.37
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233726) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233726
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIInChI=1S/C22H21ClN6OS/c1-27-8-10-28(11-9-27)22-24-13-18-20(26-22)29(14-17-3-2-12-31-17)21(30)19(25-18)15-4-6-16(23)7-5-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQDVIPTUAXBYHAD-UHFFFAOYSA-N
XLogP3.37
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233726) is 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is QDVIPTUAXBYHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-27-8-10-28(11-9-27)22-24-13-18-20(26-22)29(14-17-3-2-12-31-17)21(30)19(25-18)15-4-6-16(23)7-5-15/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 452.97 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).