4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C47H48Cl3F6N9O2S2 — CID 165027647

About 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 165027647) has the molecular formula C47H48Cl3F6N9O2S2 and a molecular weight of 1055.44 g/mol. Its IUPAC name is 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 165027647
• Molecular Formula: C47H48Cl3F6N9O2S2
• Molecular Weight: 1055.44 g/mol
• Exact Mass: 1053.23
• IUPAC Name: 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CNC(=O)c1ccc(CC2CC3(CCN(c4nc(Cl)nc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CNC(=O)c1ccc(NC2CC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1
• InChI: InChI=1S/C24H24ClF3N4OS.C15H21N3O.C8H3Cl2F3N2S/c1-29-20(33)16-4-2-14(3-5-16)8-15-10-23(11-15)6-7-32(13-23)19-18-9-17(12-24(26,27)28)34-21(18)31-22(25)30-19;1-16-14(19)11-2-4-12(5-3-11)18-13-8-15(9-13)6-7-17-10-15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5/h2-5,9,15H,6-8,10-13H2,1H3,(H,29,33);2-5,13,17-18H,6-10H2,1H3,(H,16,19);1H,2H2
• InChIKey: MDJMVJIBBCDTIH-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 137.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.44
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 165027647) is 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CNC(=O)c1ccc(CC2CC3(CCN(c4nc(Cl)nc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CNC(=O)c1ccc(NC2CC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.

What is the InChIKey of 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is MDJMVJIBBCDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4OS.C15H21N3O.C8H3Cl2F3N2S/c1-29-20(33)16-4-2-14(3-5-16)8-15-10-23(11-15)6-7-32(13-23)19-18-9-17(12-24(26,27)28)34-21(18)31-22(25)30-19;1-16-14(19)11-2-4-12(5-3-11)18-13-8-15(9-13)6-7-17-10-15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5/h2-5,9,15H,6-8,10-13H2,1H3,(H,29,33);2-5,13,17-18H,6-10H2,1H3,(H,16,19);1H,2H2.

What are the key properties of 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1055.44 g/mol, XLogP of 11.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-azaspiro[3.4]octan-2-ylamino)-N-methylbenzamide;4-[[6-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]-N-methylbenzamide;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 165027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).