[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H23F3N4O3S — CID 55451155

IUPAC[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1
InChIInChI=1S/C22H23F3N4O3S/c1-13-17-19(32-3)26-16(12-31-2)27-20(17)33-18(13)21(30)29-9-7-28(8-10-29)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,7-10,12H2,1-3H3
InChIKeyVROSSPSDKCWMEA-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.14
Rot. Bonds5

About [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 55451155) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID55451155
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1
InChIInChI=1S/C22H23F3N4O3S/c1-13-17-19(32-3)26-16(12-31-2)27-20(17)33-18(13)21(30)29-9-7-28(8-10-29)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,7-10,12H2,1-3H3
InChIKeyVROSSPSDKCWMEA-UHFFFAOYSA-N
XLogP4.14
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 55451155) is [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COCc1nc(OC)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1.
What is the InChIKey of [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is VROSSPSDKCWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-13-17-19(32-3)26-16(12-31-2)27-20(17)33-18(13)21(30)29-9-7-28(8-10-29)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 480.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55451155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).