4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine

C17H18F5N5S2 — CID 90453135

IUPAC4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1
InChIInChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
InChIKeyGFFCPACLFKCZTI-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.35
Rot. Bonds2

About 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine

4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 90453135) has the molecular formula C17H18F5N5S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID90453135
Molecular FormulaC17H18F5N5S2
Molecular Weight451.49 g/mol
Exact Mass451.09
IUPAC Name4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1
InChIInChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
InChIKeyGFFCPACLFKCZTI-UHFFFAOYSA-N
XLogP4.35
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine (CID 90453135) is 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1.
What is the InChIKey of 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is GFFCPACLFKCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 451.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 90453135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).