acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane

C101H134F3N21O20S2 — CID 160531809

About acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane

acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane (PubChem CID 160531809) has the molecular formula C101H134F3N21O20S2 and a molecular weight of 2083.44 g/mol. Its IUPAC name is acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane.

Molecular Properties

• Compound Name: acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane
• PubChem CID: 160531809
• Molecular Formula: C101H134F3N21O20S2
• Molecular Weight: 2083.44 g/mol
• Exact Mass: 2081.95
• IUPAC Name: acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane
• 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(OC4CC(O)C4)nc3)nc(C3C[C@@H]4C[C@H]3C[C@@H]4N)c12.C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CN1.C[C@H]1C[C@@H]2C[C@H]1CC2c1nc(Oc2cnc(OC3CC(O)C3)nc2)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.Oc1cnc(OC2CC(O)C2)nc1
• InChI: InChI=1S/C32H37FN6O5.C26H28FN7O3.C19H23FN4O5S2.C12H24N2O2.C8H10N2O3.C2H4O2.2CH4/c1-15-6-17-7-16(15)8-22(17)27-25-23-9-18(33)10-24(39(5)31(41)44-32(2,3)4)26(23)36-28(25)38-30(37-27)43-21-13-34-29(35-14-21)42-20-11-19(40)12-20;1-29-20-6-13(27)5-18-21-23(17-3-12-2-11(17)4-19(12)28)33-26(34-24(21)32-22(18)20)37-16-9-30-25(31-10-16)36-15-7-14(35)8-15;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;1-8-7-13-9(2)6-10(8)14-11(15)16-12(3,4)5;11-5-1-7(2-5)13-8-9-3-6(12)4-10-8;1-2(3)4;;/h9-10,13-17,19-20,22,40H,6-8,11-12H2,1-5H3,(H,36,37,38);5-6,9-12,14-15,17,19,29,35H,2-4,7-8,28H2,1H3,(H,32,33,34);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8-10,13H,6-7H2,1-5H3,(H,14,15);3-5,7,11-12H,1-2H2;1H3,(H,3,4);2*1H4/t15-,16-,17+,19?,20?,22?;11-,12-,14?,15?,17?,19-;;8-,9-,10-;;;;/m00.1..../s1
• InChIKey: SZTCRFTUDGVNRL-CACWQLBOSA-N
• XLogP: 15.95
• TPSA: 565.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.44
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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 acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane?

The IUPAC name of acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane (CID 160531809) is acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane.

What is the SMILES notation for acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane?

The canonical SMILES for acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane 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(OC4CC(O)C4)nc3)nc(C3C[C@@H]4C[C@H]3C[C@@H]4N)c12.C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CN1.C[C@H]1C[C@@H]2C[C@H]1CC2c1nc(Oc2cnc(OC3CC(O)C3)nc2)nc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)cc3c12.Oc1cnc(OC2CC(O)C2)nc1.

What is the InChIKey of acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane?

The InChIKey is SZTCRFTUDGVNRL-CACWQLBOSA-N. The full InChI is InChI=1S/C32H37FN6O5.C26H28FN7O3.C19H23FN4O5S2.C12H24N2O2.C8H10N2O3.C2H4O2.2CH4/c1-15-6-17-7-16(15)8-22(17)27-25-23-9-18(33)10-24(39(5)31(41)44-32(2,3)4)26(23)36-28(25)38-30(37-27)43-21-13-34-29(35-14-21)42-20-11-19(40)12-20;1-29-20-6-13(27)5-18-21-23(17-3-12-2-11(17)4-19(12)28)33-26(34-24(21)32-22(18)20)37-16-9-30-25(31-10-16)36-15-7-14(35)8-15;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;1-8-7-13-9(2)6-10(8)14-11(15)16-12(3,4)5;11-5-1-7(2-5)13-8-9-3-6(12)4-10-8;1-2(3)4;;/h9-10,13-17,19-20,22,40H,6-8,11-12H2,1-5H3,(H,36,37,38);5-6,9-12,14-15,17,19,29,35H,2-4,7-8,28H2,1H3,(H,32,33,34);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8-10,13H,6-7H2,1-5H3,(H,14,15);3-5,7,11-12H,1-2H2;1H3,(H,3,4);2*1H4/t15-,16-,17+,19?,20?,22?;11-,12-,14?,15?,17?,19-;;8-,9-,10-;;;;/m00.1..../s1.

What are the key properties of acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane?

acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane has a molecular weight of 2083.44 g/mol, XLogP of 15.95, 18 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[5-[[4-[(1S,4S,5S)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]oxycyclobutan-1-ol;tert-butyl N-[(2R,4R,5R)-2,5-dimethylpiperidin-4-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(1R,4S,5S)-5-methyl-2-bicyclo[2.2.1]heptanyl]-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;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane is sourced from PubChem (CID 160531809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).