9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate

C168H213F11N26O26 — CID 167560492

IUPAC9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate
SMILESC.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2nc[nH]c12.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2CO)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCNC1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1C1CCCC(COC2CC2)(NC(=O)OC(C)(C)C)C1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1F.Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(COC2CC2)C1
InChIInChI=1S/C42H53F2N7O7.C28H34F2N2O5.C27H29F2N7O.C27H34F2N2O4.C15H21N5O4.C14H26N2O3.C13H8F3NO2.2CH4/c1-39(2,3)56-36(52)49-42(22-55-28-13-14-28)16-10-11-26(19-42)29-20-45-32(25-12-15-30(43)31(44)17-25)18-27(29)21-50-24-48-33-34(50)46-23-47-35(33)51(37(53)57-40(4,5)6)38(54)58-41(7,8)9;1-27(2,3)37-26(34)32-28(16-36-19-8-9-19)11-5-6-18(14-28)21-15-31-24(13-20(21)25(33)35-4)17-7-10-22(29)23(30)12-17;28-21-6-3-16(8-22(21)29)23-9-18(12-36-15-35-24-25(30)33-14-34-26(24)36)20(11-32-23)17-2-1-7-27(31,10-17)13-37-19-4-5-19;1-26(2,3)35-25(33)31-27(16-34-20-7-8-20)10-4-5-18(13-27)21-14-30-24(12-19(21)15-32)17-6-9-22(28)23(29)11-17;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11;1-13(2,3)19-12(17)16-14(7-4-8-15-9-14)10-18-11-5-6-11;1-19-13(18)8-5-12(17-6-11(8)16)7-2-3-9(14)10(15)4-7;;/h12,15,17-18,20,23-24,26,28H,10-11,13-14,16,19,21-22H2,1-9H3,(H,49,52);7,10,12-13,15,18-19H,5-6,8-9,11,14,16H2,1-4H3,(H,32,34);3,6,8-9,11,14-15,17,19H,1-2,4-5,7,10,12-13,31H2,(H2,30,33,34);6,9,11-12,14,18,20,32H,4-5,7-8,10,13,15-16H2,1-3H3,(H,31,33);7-8H,1-6H3,(H,16,17,18,19);11,15H,4-10H2,1-3H3,(H,16,17);2-6H,1H3;2*1H4/t;;17?,27-;;;;;;/m..1....../s1
InChIKeyDPBDQCIZLZRRLS-DKTHKWEXSA-N
MW3221.69 g/mol
LogP33.92
Rot. Bonds37

About 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate

9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate (PubChem CID 167560492) has the molecular formula C168H213F11N26O26 and a molecular weight of 3221.69 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate
PubChem CID167560492
Molecular FormulaC168H213F11N26O26
Molecular Weight3221.69 g/mol
Exact Mass3219.60
IUPAC Name9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate
SMILESC.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2nc[nH]c12.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2CO)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCNC1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1C1CCCC(COC2CC2)(NC(=O)OC(C)(C)C)C1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1F.Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(COC2CC2)C1
InChIInChI=1S/C42H53F2N7O7.C28H34F2N2O5.C27H29F2N7O.C27H34F2N2O4.C15H21N5O4.C14H26N2O3.C13H8F3NO2.2CH4/c1-39(2,3)56-36(52)49-42(22-55-28-13-14-28)16-10-11-26(19-42)29-20-45-32(25-12-15-30(43)31(44)17-25)18-27(29)21-50-24-48-33-34(50)46-23-47-35(33)51(37(53)57-40(4,5)6)38(54)58-41(7,8)9;1-27(2,3)37-26(34)32-28(16-36-19-8-9-19)11-5-6-18(14-28)21-15-31-24(13-20(21)25(33)35-4)17-7-10-22(29)23(30)12-17;28-21-6-3-16(8-22(21)29)23-9-18(12-36-15-35-24-25(30)33-14-34-26(24)36)20(11-32-23)17-2-1-7-27(31,10-17)13-37-19-4-5-19;1-26(2,3)35-25(33)31-27(16-34-20-7-8-20)10-4-5-18(13-27)21-14-30-24(12-19(21)15-32)17-6-9-22(28)23(29)11-17;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11;1-13(2,3)19-12(17)16-14(7-4-8-15-9-14)10-18-11-5-6-11;1-19-13(18)8-5-12(17-6-11(8)16)7-2-3-9(14)10(15)4-7;;/h12,15,17-18,20,23-24,26,28H,10-11,13-14,16,19,21-22H2,1-9H3,(H,49,52);7,10,12-13,15,18-19H,5-6,8-9,11,14,16H2,1-4H3,(H,32,34);3,6,8-9,11,14-15,17,19H,1-2,4-5,7,10,12-13,31H2,(H2,30,33,34);6,9,11-12,14,18,20,32H,4-5,7-8,10,13,15-16H2,1-3H3,(H,31,33);7-8H,1-6H3,(H,16,17,18,19);11,15H,4-10H2,1-3H3,(H,16,17);2-6H,1H3;2*1H4/t;;17?,27-;;;;;;/m..1....../s1
InChIKeyDPBDQCIZLZRRLS-DKTHKWEXSA-N
XLogP33.92
TPSA654.16 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds37
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003221.69
LogP ≤ 533.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
CID 157142928
5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 158603156
Methyl 4-[6-(1-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(1-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160766864
1-aminocyclohexane-1-carboxylic acid;1-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]cyclohexane-1-carboxamide;6-(aminomethyl)-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2-cyclopropyl-N-[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-N-[1-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158485742
6-(aminomethyl)-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2-cyclopropyl-N-[(1S)-3-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-3-oxo-1-phenylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-N-[(1S)-3-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-3-oxo-1-phenylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(3S)-3-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 158734996
(2R)-2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-phenylacetamide;6-(aminomethyl)-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;(2R)-2-amino-2-phenylacetic acid;2-cyclopropyl-N-[(1R)-2-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-2-oxo-1-phenylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-N-[(1R)-2-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-2-oxo-1-phenylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 159945098
2-(2-amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl N-[2-[2-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 161001820
CID 161886688
CID 161886688
benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 162233850
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol;[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate;(5S,6S,9R)-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;(6S,9R)-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one;1-[1-(imidazole-1-carbonyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
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N-cyclopropyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid;(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;methyl 4,5-diaminopyridine-2-carboxylate;methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 165016740
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]butylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;methane
CID 167537707

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate?
The IUPAC name of 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate (CID 167560492) is 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate?
The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate is C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2nc[nH]c12.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2CO)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.CC(C)(C)OC(=O)NC1(COC2CC2)CCCNC1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1C1CCCC(COC2CC2)(NC(=O)OC(C)(C)C)C1.COC(=O)c1cc(-c2ccc(F)c(F)c2)ncc1F.Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(COC2CC2)C1.
What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate?
The InChIKey is DPBDQCIZLZRRLS-DKTHKWEXSA-N. The full InChI is InChI=1S/C42H53F2N7O7.C28H34F2N2O5.C27H29F2N7O.C27H34F2N2O4.C15H21N5O4.C14H26N2O3.C13H8F3NO2.2CH4/c1-39(2,3)56-36(52)49-42(22-55-28-13-14-28)16-10-11-26(19-42)29-20-45-32(25-12-15-30(43)31(44)17-25)18-27(29)21-50-24-48-33-34(50)46-23-47-35(33)51(37(53)57-40(4,5)6)38(54)58-41(7,8)9;1-27(2,3)37-26(34)32-28(16-36-19-8-9-19)11-5-6-18(14-28)21-15-31-24(13-20(21)25(33)35-4)17-7-10-22(29)23(30)12-17;28-21-6-3-16(8-22(21)29)23-9-18(12-36-15-35-24-25(30)33-14-34-26(24)36)20(11-32-23)17-2-1-7-27(31,10-17)13-37-19-4-5-19;1-26(2,3)35-25(33)31-27(16-34-20-7-8-20)10-4-5-18(13-27)21-14-30-24(12-19(21)15-32)17-6-9-22(28)23(29)11-17;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11;1-13(2,3)19-12(17)16-14(7-4-8-15-9-14)10-18-11-5-6-11;1-19-13(18)8-5-12(17-6-11(8)16)7-2-3-9(14)10(15)4-7;;/h12,15,17-18,20,23-24,26,28H,10-11,13-14,16,19,21-22H2,1-9H3,(H,49,52);7,10,12-13,15,18-19H,5-6,8-9,11,14,16H2,1-4H3,(H,32,34);3,6,8-9,11,14-15,17,19H,1-2,4-5,7,10,12-13,31H2,(H2,30,33,34);6,9,11-12,14,18,20,32H,4-5,7-8,10,13,15-16H2,1-3H3,(H,31,33);7-8H,1-6H3,(H,16,17,18,19);11,15H,4-10H2,1-3H3,(H,16,17);2-6H,1H3;2*1H4/t;;17?,27-;;;;;;/m..1....../s1.
What are the key properties of 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate?
9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate has a molecular weight of 3221.69 g/mol, XLogP of 33.92, 37 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate is sourced from PubChem (CID 167560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).