2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

C150H187F5N44O8 — CID 159287847

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CN)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C34H44FN9O3.C33H42FN9O3.C29H36FN9O.C28H34FN9O.C26H31FN8/c1-20(2)44-19-38-28-29(37-18-22-10-15-27(36-17-22)23-8-7-9-24(35)16-23)42-32(43-30(28)44)41-26-13-11-25(12-14-26)40-31(45)21(3)39-33(46)47-34(4,5)6;1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5;1-17(2)39-16-34-25-26(33-15-19-7-12-24(32-14-19)20-5-4-6-21(30)13-20)37-29(38-27(25)39)36-23-10-8-22(9-11-23)35-28(40)18(3)31;1-17(2)38-16-33-25-26(32-15-18-6-11-23(31-14-18)19-4-3-5-20(29)12-19)36-28(37-27(25)38)35-22-9-7-21(8-10-22)34-24(39)13-30;1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18/h7-10,15-17,19-21,25-26H,11-14,18H2,1-6H3,(H,39,46)(H,40,45)(H2,37,41,42,43);6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42);4-7,12-14,16-18,22-23H,8-11,15,31H2,1-3H3,(H,35,40)(H2,33,36,37,38);3-6,11-12,14,16-17,21-22H,7-10,13,15,30H2,1-2H3,(H,34,39)(H2,32,35,36,37);3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34)/t21-,25?,26?;;18-,22?,23?;;/m0.0../s1
InChIKeyKZSUNWBDRJLVCK-MPJWEPIVSA-N
MW2829.44 g/mol
LogP24.88
Rot. Bonds45

About 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 159287847) has the molecular formula C150H187F5N44O8 and a molecular weight of 2829.44 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID159287847
Molecular FormulaC150H187F5N44O8
Molecular Weight2829.44 g/mol
Exact Mass2827.55
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CN)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C34H44FN9O3.C33H42FN9O3.C29H36FN9O.C28H34FN9O.C26H31FN8/c1-20(2)44-19-38-28-29(37-18-22-10-15-27(36-17-22)23-8-7-9-24(35)16-23)42-32(43-30(28)44)41-26-13-11-25(12-14-26)40-31(45)21(3)39-33(46)47-34(4,5)6;1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5;1-17(2)39-16-34-25-26(33-15-19-7-12-24(32-14-19)20-5-4-6-21(30)13-20)37-29(38-27(25)39)36-23-10-8-22(9-11-23)35-28(40)18(3)31;1-17(2)38-16-33-25-26(32-15-18-6-11-23(31-14-18)19-4-3-5-20(29)12-19)36-28(37-27(25)38)35-22-9-7-21(8-10-22)34-24(39)13-30;1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18/h7-10,15-17,19-21,25-26H,11-14,18H2,1-6H3,(H,39,46)(H,40,45)(H2,37,41,42,43);6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42);4-7,12-14,16-18,22-23H,8-11,15,31H2,1-3H3,(H,35,40)(H2,33,36,37,38);3-6,11-12,14,16-17,21-22H,7-10,13,15,30H2,1-2H3,(H,34,39)(H2,32,35,36,37);3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34)/t21-,25?,26?;;18-,22?,23?;;/m0.0../s1
InChIKeyKZSUNWBDRJLVCK-MPJWEPIVSA-N
XLogP24.88
TPSA673.87 Ų
H-Bond Donors19
H-Bond Acceptors46
Rotatable Bonds45
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002829.44
LogP ≤ 524.88
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1046

Analyze 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11420970, Example 177
CID 156637867
tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 20872347
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
CID 22965733
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031943
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032040
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032088
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032105
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 60030498
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082644

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (CID 159287847) is 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CN)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)N)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KZSUNWBDRJLVCK-MPJWEPIVSA-N. The full InChI is InChI=1S/C34H44FN9O3.C33H42FN9O3.C29H36FN9O.C28H34FN9O.C26H31FN8/c1-20(2)44-19-38-28-29(37-18-22-10-15-27(36-17-22)23-8-7-9-24(35)16-23)42-32(43-30(28)44)41-26-13-11-25(12-14-26)40-31(45)21(3)39-33(46)47-34(4,5)6;1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5;1-17(2)39-16-34-25-26(33-15-19-7-12-24(32-14-19)20-5-4-6-21(30)13-20)37-29(38-27(25)39)36-23-10-8-22(9-11-23)35-28(40)18(3)31;1-17(2)38-16-33-25-26(32-15-18-6-11-23(31-14-18)19-4-3-5-20(29)12-19)36-28(37-27(25)38)35-22-9-7-21(8-10-22)34-24(39)13-30;1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18/h7-10,15-17,19-21,25-26H,11-14,18H2,1-6H3,(H,39,46)(H,40,45)(H2,37,41,42,43);6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42);4-7,12-14,16-18,22-23H,8-11,15,31H2,1-3H3,(H,35,40)(H2,33,36,37,38);3-6,11-12,14,16-17,21-22H,7-10,13,15,30H2,1-2H3,(H,34,39)(H2,32,35,36,37);3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34)/t21-,25?,26?;;18-,22?,23?;;/m0.0../s1.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?
2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 2829.44 g/mol, XLogP of 24.88, 45 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;(2S)-2-amino-N-[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide;tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).