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

C17H21F2N5S2 — CID 122189305

IUPAC6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1
InChIInChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
InChIKeyCCXCUJOBJWILJV-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.50
Rot. Bonds3

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

6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 122189305) has the molecular formula C17H21F2N5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID122189305
Molecular FormulaC17H21F2N5S2
Molecular Weight397.52 g/mol
Exact Mass397.12
IUPAC Name6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1
InChIInChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
InChIKeyCCXCUJOBJWILJV-UHFFFAOYSA-N
XLogP3.50
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 122189305) is 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1.
What is the InChIKey of 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is CCXCUJOBJWILJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3.
What are the key properties of 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 397.52 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 122189305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).