[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H26N4O4S — CID 647155

IUPAC[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4S/c1-13-14(2)31-21-18(13)20(23-12-24-21)25-6-8-26(9-7-25)22(27)15-10-16(28-3)19(30-5)17(11-15)29-4/h10-12H,6-9H2,1-5H3
InChIKeyMKQGLUATHPNQKK-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.30
Rot. Bonds5

About [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 647155) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID647155
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4S/c1-13-14(2)31-21-18(13)20(23-12-24-21)25-6-8-26(9-7-25)22(27)15-10-16(28-3)19(30-5)17(11-15)29-4/h10-12H,6-9H2,1-5H3
InChIKeyMKQGLUATHPNQKK-UHFFFAOYSA-N
XLogP3.30
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 647155) is [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is MKQGLUATHPNQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-14(2)31-21-18(13)20(23-12-24-21)25-6-8-26(9-7-25)22(27)15-10-16(28-3)19(30-5)17(11-15)29-4/h10-12H,6-9H2,1-5H3.
What are the key properties of [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 442.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).