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

C17H19F3N6S — CID 134352964

IUPAC4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cn1
InChIInChI=1S/C17H19F3N6S/c1-24-9-12(8-23-24)10-25-2-4-26(5-3-25)15-14-6-13(7-17(18,19)20)27-16(14)22-11-21-15/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyJLKYBBJEBRZXMY-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.85
Rot. Bonds4

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

4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134352964) has the molecular formula C17H19F3N6S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134352964
Molecular FormulaC17H19F3N6S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cn1
InChIInChI=1S/C17H19F3N6S/c1-24-9-12(8-23-24)10-25-2-4-26(5-3-25)15-14-6-13(7-17(18,19)20)27-16(14)22-11-21-15/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyJLKYBBJEBRZXMY-UHFFFAOYSA-N
XLogP2.85
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134352964) is 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1cc(CN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cn1.
What is the InChIKey of 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is JLKYBBJEBRZXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6S/c1-24-9-12(8-23-24)10-25-2-4-26(5-3-25)15-14-6-13(7-17(18,19)20)27-16(14)22-11-21-15/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 396.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134352964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).