tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane

C98H118Cl3F12N17O7S4 — CID 161064435

About tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane

tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane (PubChem CID 161064435) has the molecular formula C98H118Cl3F12N17O7S4 and a molecular weight of 2108.74 g/mol. Its IUPAC name is tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane.

Molecular Properties

• Compound Name: tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane
• PubChem CID: 161064435
• Molecular Formula: C98H118Cl3F12N17O7S4
• Molecular Weight: 2108.74 g/mol
• Exact Mass: 2105.72
• IUPAC Name: tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane
• SMILES: C1CCC2(C1)CCCC2.CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)C2)C1.CCc1nc(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)C2.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1
• InChI: InChI=1S/C22H29F3N4O2S.C22H25N3O3.C20H24ClF3N4O2S.C17H21F3N4S.C9H16.C8H3Cl2F3N2S/c1-5-16-26-17(15-10-14(11-22(23,24)25)32-18(15)27-16)28-8-6-21(12-28)7-9-29(13-21)19(30)31-20(2,3)4;1-14-15(9-26)5-6-18-17(14)7-16(8-23)25(18)13-21-10-22(11-21,12-21)24-19(27)28-20(2,3)4;1-18(2,3)30-17(29)28-7-5-19(11-28)4-6-27(10-19)14-13-8-12(9-20(22,23)24)31-15(13)26-16(21)25-14;1-2-13-22-14(24-6-4-16(10-24)3-5-21-9-16)12-7-11(8-17(18,19)20)25-15(12)23-13;1-2-6-9(5-1)7-3-4-8-9;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5/h10H,5-9,11-13H2,1-4H3;5-7,9H,10-13H2,1-4H3,(H,24,27);8H,4-7,9-11H2,1-3H3;7,21H,2-6,8-10H2,1H3;1-8H2;1H,2H2
• InChIKey: UDVCQTPDOOMCAK-UHFFFAOYSA-N
• XLogP: 25.34
• TPSA: 268.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.74
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane?

The IUPAC name of tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane (CID 161064435) is tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane.

What is the SMILES notation for tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane?

The canonical SMILES for tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane is C1CCC2(C1)CCCC2.CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)C2)C1.CCc1nc(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)C2.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.

What is the InChIKey of tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane?

The InChIKey is UDVCQTPDOOMCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S.C22H25N3O3.C20H24ClF3N4O2S.C17H21F3N4S.C9H16.C8H3Cl2F3N2S/c1-5-16-26-17(15-10-14(11-22(23,24)25)32-18(15)27-16)28-8-6-21(12-28)7-9-29(13-21)19(30)31-20(2,3)4;1-14-15(9-26)5-6-18-17(14)7-16(8-23)25(18)13-21-10-22(11-21,12-21)24-19(27)28-20(2,3)4;1-18(2,3)30-17(29)28-7-5-19(11-28)4-6-27(10-19)14-13-8-12(9-20(22,23)24)31-15(13)26-16(21)25-14;1-2-13-22-14(24-6-4-16(10-24)3-5-21-9-16)12-7-11(8-17(18,19)20)25-15(12)23-13;1-2-6-9(5-1)7-3-4-8-9;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5/h10H,5-9,11-13H2,1-4H3;5-7,9H,10-13H2,1-4H3,(H,24,27);8H,4-7,9-11H2,1-3H3;7,21H,2-6,8-10H2,1H3;1-8H2;1H,2H2.

What are the key properties of tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane?

tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane has a molecular weight of 2108.74 g/mol, XLogP of 25.34, 13 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl 7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-(2,7-diazaspiro[4.4]nonan-2-yl)-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;spiro[4.4]nonane is sourced from PubChem (CID 161064435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).