4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol

C91H101F3N20O15S5 — CID 160683720

About 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol

4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol (PubChem CID 160683720) has the molecular formula C91H101F3N20O15S5 and a molecular weight of 1932.26 g/mol. Its IUPAC name is 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol.

Molecular Properties

• Compound Name: 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol
• PubChem CID: 160683720
• Molecular Formula: C91H101F3N20O15S5
• Molecular Weight: 1932.26 g/mol
• Exact Mass: 1930.63
• IUPAC Name: 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol
• SMILES: C=S(C)(=O)c1nc(S(C)(=O)=O)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.CC(C)(C)OC(=O)N[C@@H]1CCC12CNC2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3CC4(CC[C@H]4N)C3)c12.C[C@@H]1CCC12CN(c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c13)C2.O=S1C=Cc2ncc(O)cc21
• InChI: InChI=1S/C30H31FN6O4S.C24H22FN7O2S.C19H23FN4O5S2.C11H20N2O2.C7H5NO2S/c1-16-6-8-30(16)14-37(15-30)26-23-19-10-17(31)11-21(36(5)28(38)41-29(2,3)4)24(19)33-25(23)34-27(35-26)40-18-12-22-20(32-13-18)7-9-42(22)39;1-27-16-7-12(25)6-14-19-21(29-20(14)16)30-23(31-22(19)32-10-24(11-32)4-2-18(24)26)34-13-8-17-15(28-9-13)3-5-35(17)33;1-19(2,3)29-18(25)24(4)12-9-10(20)8-11-13-15(21-14(11)12)22-17(31(7,27)28)23-16(13)30(5,6)26;1-10(2,3)15-9(14)13-8-4-5-11(8)6-12-7-11;9-5-3-7-6(8-4-5)1-2-11(7)10/h7,9-13,16H,6,8,14-15H2,1-5H3,(H,33,34,35);3,5-9,18,27H,2,4,10-11,26H2,1H3,(H,29,30,31);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8,12H,4-7H2,1-3H3,(H,13,14);1-4,9H/t16-,42?;18-,35?;;8-;/m11.1./s1
• InChIKey: ROMFRVGIOBWXRS-MJEQWXMWSA-N
• XLogP: 14.51
• TPSA: 458.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.26
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol?

The IUPAC name of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol (CID 160683720) is 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol.

What is the SMILES notation for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol?

The canonical SMILES for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol is C=S(C)(=O)c1nc(S(C)(=O)=O)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.CC(C)(C)OC(=O)N[C@@H]1CCC12CNC2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3CC4(CC[C@H]4N)C3)c12.C[C@@H]1CCC12CN(c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c13)C2.O=S1C=Cc2ncc(O)cc21.

What is the InChIKey of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol?

The InChIKey is ROMFRVGIOBWXRS-MJEQWXMWSA-N. The full InChI is InChI=1S/C30H31FN6O4S.C24H22FN7O2S.C19H23FN4O5S2.C11H20N2O2.C7H5NO2S/c1-16-6-8-30(16)14-37(15-30)26-23-19-10-17(31)11-21(36(5)28(38)41-29(2,3)4)24(19)33-25(23)34-27(35-26)40-18-12-22-20(32-13-18)7-9-42(22)39;1-27-16-7-12(25)6-14-19-21(29-20(14)16)30-23(31-22(19)32-10-24(11-32)4-2-18(24)26)34-13-8-17-15(28-9-13)3-5-35(17)33;1-19(2,3)29-18(25)24(4)12-9-10(20)8-11-13-15(21-14(11)12)22-17(31(7,27)28)23-16(13)30(5,6)26;1-10(2,3)15-9(14)13-8-4-5-11(8)6-12-7-11;9-5-3-7-6(8-4-5)1-2-11(7)10/h7,9-13,16H,6,8,14-15H2,1-5H3,(H,33,34,35);3,5-9,18,27H,2,4,10-11,26H2,1H3,(H,29,30,31);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8,12H,4-7H2,1-3H3,(H,13,14);1-4,9H/t16-,42?;18-,35?;;8-;/m11.1./s1.

What are the key properties of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol?

4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol has a molecular weight of 1932.26 g/mol, XLogP of 14.51, 12 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol is sourced from PubChem (CID 160683720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).