acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine

C86H113F3N24O15S2 — CID 158192223

About acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine

acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine (PubChem CID 158192223) has the molecular formula C86H113F3N24O15S2 and a molecular weight of 1844.13 g/mol. Its IUPAC name is acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine.

Molecular Properties

• Compound Name: acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine
• PubChem CID: 158192223
• Molecular Formula: C86H113F3N24O15S2
• Molecular Weight: 1844.13 g/mol
• Exact Mass: 1842.82
• IUPAC Name: acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine
• SMILES: C.C.C=S(C)(=O)c1nc(S(C)(=O)=O)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.CC(=O)O.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(CN)C4(COC4)C3)c12.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC(CN)C4(COC4)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NCC1CNCC12COC2
• InChI: InChI=1S/C28H33FN8O4.C23H25FN8O2.C19H23FN4O5S2.C7H14N2O.C5H6N2O.C2H4O2.2CH4/c1-15-31-9-18(10-32-15)40-25-34-23-21(24(35-25)37-11-16(8-30)28(12-37)13-39-14-28)19-6-17(29)7-20(22(19)33-23)36(5)26(38)41-27(2,3)4;1-12-27-6-15(7-28-12)34-22-30-20-18(16-3-14(24)4-17(26-2)19(16)29-20)21(31-22)32-8-13(5-25)23(9-32)10-33-11-23;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;8-1-6-2-9-3-7(6)4-10-5-7;1-4-6-2-5(8)3-7-4;1-2(3)4;;/h6-7,9-10,16H,8,11-14,30H2,1-5H3,(H,33,34,35);3-4,6-7,13,26H,5,8-11,25H2,1-2H3,(H,29,30,31);8-9H,5H2,1-4,6-7H3,(H,21,22,23);6,9H,1-5,8H2;2-3,8H,1H3;1H3,(H,3,4);2*1H4
• InChIKey: IUTNFOZRCZYIGL-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 524.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.13
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine?

The IUPAC name of acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine (CID 158192223) is acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine.

What is the SMILES notation for acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine?

The canonical SMILES for acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine is C.C.C=S(C)(=O)c1nc(S(C)(=O)=O)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.CC(=O)O.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(CN)C4(COC4)C3)c12.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC(CN)C4(COC4)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NCC1CNCC12COC2.

What is the InChIKey of acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine?

The InChIKey is IUTNFOZRCZYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O4.C23H25FN8O2.C19H23FN4O5S2.C7H14N2O.C5H6N2O.C2H4O2.2CH4/c1-15-31-9-18(10-32-15)40-25-34-23-21(24(35-25)37-11-16(8-30)28(12-37)13-39-14-28)19-6-17(29)7-20(22(19)33-23)36(5)26(38)41-27(2,3)4;1-12-27-6-15(7-28-12)34-22-30-20-18(16-3-14(24)4-17(26-2)19(16)29-20)21(31-22)32-8-13(5-25)23(9-32)10-33-11-23;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;8-1-6-2-9-3-7(6)4-10-5-7;1-4-6-2-5(8)3-7-4;1-2(3)4;;/h6-7,9-10,16H,8,11-14,30H2,1-5H3,(H,33,34,35);3-4,6-7,13,26H,5,8-11,25H2,1-2H3,(H,29,30,31);8-9H,5H2,1-4,6-7H3,(H,21,22,23);6,9H,1-5,8H2;2-3,8H,1H3;1H3,(H,3,4);2*1H4.

What are the key properties of acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine?

acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine has a molecular weight of 1844.13 g/mol, XLogP of 10.28, 14 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-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;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine is sourced from PubChem (CID 158192223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).