4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C35H42ClF6N9S4 — CID 158802928

About 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 158802928) has the molecular formula C35H42ClF6N9S4 and a molecular weight of 866.49 g/mol. Its IUPAC name is 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 158802928
• Molecular Formula: C35H42ClF6N9S4
• Molecular Weight: 866.49 g/mol
• Exact Mass: 865.20
• IUPAC Name: 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CC1(C)CN=C(N2CCCCC2)S1.CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
• InChI: InChI=1S/C17H20F3N5S2.C10H18N2S.C8H4ClF3N2S/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13;1-10(2)8-11-9(13-10)12-6-4-3-5-7-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h7,10H,3-6,8-9H2,1-2H3;3-8H2,1-2H3;1,3H,2H2
• InChIKey: ITSGTYSPVFUOOG-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 86.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.49
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 158802928) is 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2CCCCC2)S1.CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.

What is the InChIKey of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is ITSGTYSPVFUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5S2.C10H18N2S.C8H4ClF3N2S/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13;1-10(2)8-11-9(13-10)12-6-4-3-5-7-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h7,10H,3-6,8-9H2,1-2H3;3-8H2,1-2H3;1,3H,2H2.

What are the key properties of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 866.49 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;5,5-dimethyl-2-piperidin-1-yl-4H-1,3-thiazole;4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 158802928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).