4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H25F3N6OS — CID 139315058

IUPAC4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCN(Cc4ccn(C5CCCCO5)n4)CC3)ncnc2s1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)12-16-11-17-19(25-14-26-20(17)32-16)29-8-6-28(7-9-29)13-15-4-5-30(27-15)18-3-1-2-10-31-18/h4-5,11,14,18H,1-3,6-10,12-13H2
InChIKeyMQNUFPLIWTXWEG-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.01
Rot. Bonds5

About 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 139315058) has the molecular formula C21H25F3N6OS and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID139315058
Molecular FormulaC21H25F3N6OS
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)(F)Cc1cc2c(N3CCN(Cc4ccn(C5CCCCO5)n4)CC3)ncnc2s1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)12-16-11-17-19(25-14-26-20(17)32-16)29-8-6-28(7-9-29)13-15-4-5-30(27-15)18-3-1-2-10-31-18/h4-5,11,14,18H,1-3,6-10,12-13H2
InChIKeyMQNUFPLIWTXWEG-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 139315058) is 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(N3CCN(Cc4ccn(C5CCCCO5)n4)CC3)ncnc2s1.
What is the InChIKey of 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is MQNUFPLIWTXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6OS/c22-21(23,24)12-16-11-17-19(25-14-26-20(17)32-16)29-8-6-28(7-9-29)13-15-4-5-30(27-15)18-3-1-2-10-31-18/h4-5,11,14,18H,1-3,6-10,12-13H2.
What are the key properties of 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 466.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 139315058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).