tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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

C101H132F3N23O20S2 — CID 159582884

IUPACtert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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
SMILESC.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(C)(C)OC(=O)N[C@@H]1CCC12CNC2.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.C[C@@H]1CCC12CN(c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c13)C2.Oc1cnc(OC2CC(O)C2)nc1
InChIInChI=1S/C31H36FN7O5.C30H35FN8O5.C19H23FN4O5S2.C11H20N2O2.C8H10N2O3.2CH4/c1-16-6-7-31(16)14-39(15-31)26-23-21-8-17(32)9-22(38(5)29(41)44-30(2,3)4)24(21)35-25(23)36-28(37-26)43-20-12-33-27(34-13-20)42-19-10-18(40)11-19;1-29(2,3)44-28(41)38(4)20-8-15(31)7-19-22-24(35-23(19)20)36-27(37-25(22)39-13-30(14-39)6-5-21(30)32)43-18-11-33-26(34-12-18)42-17-9-16(40)10-17;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;11-5-1-7(2-5)13-8-9-3-6(12)4-10-8;;/h8-9,12-13,16,18-19,40H,6-7,10-11,14-15H2,1-5H3,(H,35,36,37);7-8,11-12,16-17,21,40H,5-6,9-10,13-14,32H2,1-4H3,(H,35,36,37);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8,12H,4-7H2,1-3H3,(H,13,14);3-5,7,11-12H,1-2H2;2*1H4/t16-,18?,19?;16?,17?,21-;;8-;;;/m11.1.../s1
InChIKeyMJFWHXRNWTVLLR-PUFDPNCOSA-N
MW2109.44 g/mol
LogP14.73
Rot. Bonds18

About tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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

tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 159582884) has the molecular formula C101H132F3N23O20S2 and a molecular weight of 2109.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 Nametert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 CID159582884
Molecular FormulaC101H132F3N23O20S2
Molecular Weight2109.44 g/mol
Exact Mass2107.94
IUPAC Nametert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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
SMILESC.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(C)(C)OC(=O)N[C@@H]1CCC12CNC2.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.C[C@@H]1CCC12CN(c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c13)C2.Oc1cnc(OC2CC(O)C2)nc1
InChIInChI=1S/C31H36FN7O5.C30H35FN8O5.C19H23FN4O5S2.C11H20N2O2.C8H10N2O3.2CH4/c1-16-6-7-31(16)14-39(15-31)26-23-21-8-17(32)9-22(38(5)29(41)44-30(2,3)4)24(21)35-25(23)36-28(37-26)43-20-12-33-27(34-13-20)42-19-10-18(40)11-19;1-29(2,3)44-28(41)38(4)20-8-15(31)7-19-22-24(35-23(19)20)36-27(37-25(22)39-13-30(14-39)6-5-21(30)32)43-18-11-33-26(34-12-18)42-17-9-16(40)10-17;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;11-5-1-7(2-5)13-8-9-3-6(12)4-10-8;;/h8-9,12-13,16,18-19,40H,6-7,10-11,14-15H2,1-5H3,(H,35,36,37);7-8,11-12,16-17,21,40H,5-6,9-10,13-14,32H2,1-4H3,(H,35,36,37);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8,12H,4-7H2,1-3H3,(H,13,14);3-5,7,11-12H,1-2H2;2*1H4/t16-,18?,19?;16?,17?,21-;;8-;;;/m11.1.../s1
InChIKeyMJFWHXRNWTVLLR-PUFDPNCOSA-N
XLogP14.73
TPSA551.81 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.44
LogP ≤ 514.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate
CID 148767286
CID 157660349
CID 157660349
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-lambda6-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
CID 158215728
CID 158215728
acetic acid;4-[5-(aminomethyl)-5-fluoro-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)-5-fluoro-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-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;(5-fluoro-2-oxa-7-azaspiro[3.4]octan-5-yl)methanamine;methane;2-methylpyrimidin-5-ol
CID 158746036
acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride
CID 159135052
CID 159668845
CID 159668845
CID 159738188
CID 159738188
CID 160173720
CID 160173720
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-lambda6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(3-hydroxycyclobutyl)oxypyrimidin-5-ol;methane
CID 160531809
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-lambda6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-oxothieno[3,2-b]pyridin-6-ol
CID 160683720
2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane
CID 160992194

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 159582884) is tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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(C)(C)OC(=O)N[C@@H]1CCC12CNC2.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.C[C@@H]1CCC12CN(c1nc(Oc3cnc(OC4CC(O)C4)nc3)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c13)C2.Oc1cnc(OC2CC(O)C2)nc1.
What is the InChIKey of tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 MJFWHXRNWTVLLR-PUFDPNCOSA-N. The full InChI is InChI=1S/C31H36FN7O5.C30H35FN8O5.C19H23FN4O5S2.C11H20N2O2.C8H10N2O3.2CH4/c1-16-6-7-31(16)14-39(15-31)26-23-21-8-17(32)9-22(38(5)29(41)44-30(2,3)4)24(21)35-25(23)36-28(37-26)43-20-12-33-27(34-13-20)42-19-10-18(40)11-19;1-29(2,3)44-28(41)38(4)20-8-15(31)7-19-22-24(35-23(19)20)36-27(37-25(22)39-13-30(14-39)6-5-21(30)32)43-18-11-33-26(34-12-18)42-17-9-16(40)10-17;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;11-5-1-7(2-5)13-8-9-3-6(12)4-10-8;;/h8-9,12-13,16,18-19,40H,6-7,10-11,14-15H2,1-5H3,(H,35,36,37);7-8,11-12,16-17,21,40H,5-6,9-10,13-14,32H2,1-4H3,(H,35,36,37);8-9H,5H2,1-4,6-7H3,(H,21,22,23);8,12H,4-7H2,1-3H3,(H,13,14);3-5,7,11-12H,1-2H2;2*1H4/t16-,18?,19?;16?,17?,21-;;8-;;;/m11.1.../s1.
What are the key properties of tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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?
tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 2109.44 g/mol, XLogP of 14.73, 18 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[(7R)-2-azaspiro[3.3]heptan-7-yl]carbamate;tert-butyl N-[6-fluoro-2-[2-(3-hydroxycyclobutyl)oxypyrimidin-5-yl]oxy-4-[(7R)-7-methyl-2-azaspiro[3.3]heptan-2-yl]-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 159582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).