4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C53H54ClF6N9S2 — CID 165108712

About 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 165108712) has the molecular formula C53H54ClF6N9S2 and a molecular weight of 1030.65 g/mol. Its IUPAC name is 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-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;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 165108712
• Molecular Formula: C53H54ClF6N9S2
• Molecular Weight: 1030.65 g/mol
• Exact Mass: 1029.35
• IUPAC Name: 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(N3CCC4(CCC(Cc5ccc(-c6cc[nH]c6)cc5)C4)C3)ncnc2s1.c1cc(-c2ccc(CC3CCC4(CCNC4)C3)cc2)[nH]n1
• InChI: InChI=1S/C27H27F3N4S.C18H23N3.C8H4ClF3N2S/c28-27(29,30)14-22-12-23-24(32-17-33-25(23)35-22)34-10-8-26(16-34)7-5-19(13-26)11-18-1-3-20(4-2-18)21-6-9-31-15-21;1-3-16(17-6-9-20-21-17)4-2-14(1)11-15-5-7-18(12-15)8-10-19-13-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,6,9,12,15,17,19,31H,5,7-8,10-11,13-14,16H2;1-4,6,9,15,19H,5,7-8,10-13H2,(H,20,21);1,3H,2H2
• InChIKey: ZOXACRLFJGVDOO-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.65
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-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;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 165108712) is 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-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;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-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;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(N3CCC4(CCC(Cc5ccc(-c6cc[nH]c6)cc5)C4)C3)ncnc2s1.c1cc(-c2ccc(CC3CCC4(CCNC4)C3)cc2)[nH]n1.

What is the InChIKey of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is ZOXACRLFJGVDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4S.C18H23N3.C8H4ClF3N2S/c28-27(29,30)14-22-12-23-24(32-17-33-25(23)35-22)34-10-8-26(16-34)7-5-19(13-26)11-18-1-3-20(4-2-18)21-6-9-31-15-21;1-3-16(17-6-9-20-21-17)4-2-14(1)11-15-5-7-18(12-15)8-10-19-13-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,6,9,12,15,17,19,31H,5,7-8,10-11,13-14,16H2;1-4,6,9,15,19H,5,7-8,10-13H2,(H,20,21);1,3H,2H2.

What are the key properties of 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1030.65 g/mol, XLogP of 13.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;8-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2-azaspiro[4.4]nonane;4-[8-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-2-azaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 165108712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).