4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C85H96F12N18S4 — CID 164996810

About 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 164996810) has the molecular formula C85H96F12N18S4 and a molecular weight of 1726.07 g/mol. Its IUPAC name is 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 164996810
• Molecular Formula: C85H96F12N18S4
• Molecular Weight: 1726.07 g/mol
• Exact Mass: 1724.68
• IUPAC Name: 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.CCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.FC(F)(F)Cc1cc2c(N3CCC4(CN(Cc5ccccc5)C4)C3)ncnc2s1.[C-]#[N+]c1cc2c(C)c(CN3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc2[nH]1
• InChI: InChI=1S/C25H23F3N6S.C21H21F3N4S.C20H27F3N4S.C19H25F3N4S/c1-15-16(3-4-20-18(15)8-21(29-2)32-20)10-33-11-24(12-33)5-6-34(13-24)22-19-7-17(9-25(26,27)28)35-23(19)31-14-30-22;22-21(23,24)9-16-8-17-18(25-14-26-19(17)29-16)28-7-6-20(13-28)11-27(12-20)10-15-4-2-1-3-5-15;1-14(2)11-26-6-3-19(4-7-26)5-8-27(12-19)17-16-9-15(10-20(21,22)23)28-18(16)25-13-24-17;1-3-13(2)8-25-9-18(10-25)4-5-26(11-18)16-15-6-14(7-19(20,21)22)27-17(15)24-12-23-16/h3-4,7-8,14,32H,5-6,9-13H2,1H3;1-5,8,14H,6-7,9-13H2;9,13-14H,3-8,10-12H2,1-2H3;6,12-13H,3-5,7-11H2,1-2H3
• InChIKey: HRACEGQKJCBLOH-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 149.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.07
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 164996810) is 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)CN1CCC2(CC1)CCN(c1ncnc3sc(CC(F)(F)F)cc13)C2.CCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.FC(F)(F)Cc1cc2c(N3CCC4(CN(Cc5ccccc5)C4)C3)ncnc2s1.[C-]#[N+]c1cc2c(C)c(CN3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)ccc2[nH]1.

What is the InChIKey of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is HRACEGQKJCBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6S.C21H21F3N4S.C20H27F3N4S.C19H25F3N4S/c1-15-16(3-4-20-18(15)8-21(29-2)32-20)10-33-11-24(12-33)5-6-34(13-24)22-19-7-17(9-25(26,27)28)35-23(19)31-14-30-22;22-21(23,24)9-16-8-17-18(25-14-26-19(17)29-16)28-7-6-20(13-28)11-27(12-20)10-15-4-2-1-3-5-15;1-14(2)11-26-6-3-19(4-7-26)5-8-27(12-19)17-16-9-15(10-20(21,22)23)28-18(16)25-13-24-17;1-3-13(2)8-25-9-18(10-25)4-5-26(11-18)16-15-6-14(7-19(20,21)22)27-17(15)24-12-23-16/h3-4,7-8,14,32H,5-6,9-13H2,1H3;1-5,8,14H,6-7,9-13H2;9,13-14H,3-8,10-12H2,1-2H3;6,12-13H,3-5,7-11H2,1-2H3.

What are the key properties of 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1726.07 g/mol, XLogP of 19.46, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-[(2-isocyano-4-methyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[2-(2-methylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164996810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).