2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane

C136H172Cl3F3IN23O17 — CID 162082666

IUPAC2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane
SMILESC.C.C.C.C#Cc1cc(CCCC(C)C)cc(Cl)c1F.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CNc5ncc[nH]5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C50H59ClFN7O8.C36H43IN6O7.C32H38ClFN10O2.C14H16ClF.4CH4/c1-9-14-38(29-59(48(63)67-50(6,7)8)44-53-23-24-57(44)47(62)66-49(3,4)5)64-30-34-19-21-37(22-20-34)58-28-36-27-41(55-43(36)56-45(58)60)39-25-35(26-40(51)42(39)52)18-13-15-32(2)54-46(61)65-31-33-16-11-10-12-17-33;1-8-12-27(21-43(34(47)50-36(5,6)7)31-38-19-20-41(31)33(46)49-35(2,3)4)48-23-24-15-17-26(18-16-24)42-22-28(37)29(40-32(42)45)39-30(44)25-13-10-9-11-14-25;1-19(35)3-2-4-21-13-25(28(34)26(33)14-21)27-15-22-17-44(32(45)43-29(22)42-27)23-7-5-20(6-8-23)18-46-24(9-10-38-30(36)37)16-41-31-39-11-12-40-31;1-4-12-8-11(7-5-6-10(2)3)9-13(15)14(12)16;;;;/h10-12,16-17,19-28,32,38H,9,13-15,18,29-31H2,1-8H3,(H,54,61)(H,55,56,60);9-11,13-20,22,27H,8,12,21,23H2,1-7H3,(H,39,40,44,45);5-8,11-15,17,19,24H,2-4,9-10,16,18,35H2,1H3,(H4,36,37,38)(H2,39,40,41)(H,42,43,45);1,8-10H,5-7H2,2-3H3;4*1H4/t32-,38+;27-;19-,24+;;;;;/m010...../s1
InChIKeyZCNUPEGKGVVGGE-YHFSCDLMSA-N
MW2691.27 g/mol
LogP29.32
Rot. Bonds47

About 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane (PubChem CID 162082666) has the molecular formula C136H172Cl3F3IN23O17 and a molecular weight of 2691.27 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane
PubChem CID162082666
Molecular FormulaC136H172Cl3F3IN23O17
Molecular Weight2691.27 g/mol
Exact Mass2688.14
IUPAC Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane
SMILESC.C.C.C.C#Cc1cc(CCCC(C)C)cc(Cl)c1F.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CNc5ncc[nH]5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C50H59ClFN7O8.C36H43IN6O7.C32H38ClFN10O2.C14H16ClF.4CH4/c1-9-14-38(29-59(48(63)67-50(6,7)8)44-53-23-24-57(44)47(62)66-49(3,4)5)64-30-34-19-21-37(22-20-34)58-28-36-27-41(55-43(36)56-45(58)60)39-25-35(26-40(51)42(39)52)18-13-15-32(2)54-46(61)65-31-33-16-11-10-12-17-33;1-8-12-27(21-43(34(47)50-36(5,6)7)31-38-19-20-41(31)33(46)49-35(2,3)4)48-23-24-15-17-26(18-16-24)42-22-28(37)29(40-32(42)45)39-30(44)25-13-10-9-11-14-25;1-19(35)3-2-4-21-13-25(28(34)26(33)14-21)27-15-22-17-44(32(45)43-29(22)42-27)23-7-5-20(6-8-23)18-46-24(9-10-38-30(36)37)16-41-31-39-11-12-40-31;1-4-12-8-11(7-5-6-10(2)3)9-13(15)14(12)16;;;;/h10-12,16-17,19-28,32,38H,9,13-15,18,29-31H2,1-8H3,(H,54,61)(H,55,56,60);9-11,13-20,22,27H,8,12,21,23H2,1-7H3,(H,39,40,44,45);5-8,11-15,17,19,24H,2-4,9-10,16,18,35H2,1H3,(H4,36,37,38)(H2,39,40,41)(H,42,43,45);1,8-10H,5-7H2,2-3H3;4*1H4/t32-,38+;27-;19-,24+;;;;;/m010...../s1
InChIKeyZCNUPEGKGVVGGE-YHFSCDLMSA-N
XLogP29.32
TPSA509.82 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002691.27
LogP ≤ 529.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate
CID 161212731
2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine
CID 161401369
2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
CID 122540958
2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
CID 145398425
2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
CID 122428143
2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine
CID 122541102
2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine
CID 122428652
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
CID 145398142
2-amino-N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]-3-hydroxypropanimidamide
CID 145398326
2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine
CID 122428349
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine
CID 145398205
2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine
CID 159468495

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane?
The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane (CID 162082666) is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane is C.C.C.C.C#Cc1cc(CCCC(C)C)cc(Cl)c1F.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCC[C@H](CN(C(=O)OC(C)(C)C)c1nccn1C(=O)OC(C)(C)C)OCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CNc5ncc[nH]5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane?
The InChIKey is ZCNUPEGKGVVGGE-YHFSCDLMSA-N. The full InChI is InChI=1S/C50H59ClFN7O8.C36H43IN6O7.C32H38ClFN10O2.C14H16ClF.4CH4/c1-9-14-38(29-59(48(63)67-50(6,7)8)44-53-23-24-57(44)47(62)66-49(3,4)5)64-30-34-19-21-37(22-20-34)58-28-36-27-41(55-43(36)56-45(58)60)39-25-35(26-40(51)42(39)52)18-13-15-32(2)54-46(61)65-31-33-16-11-10-12-17-33;1-8-12-27(21-43(34(47)50-36(5,6)7)31-38-19-20-41(31)33(46)49-35(2,3)4)48-23-24-15-17-26(18-16-24)42-22-28(37)29(40-32(42)45)39-30(44)25-13-10-9-11-14-25;1-19(35)3-2-4-21-13-25(28(34)26(33)14-21)27-15-22-17-44(32(45)43-29(22)42-27)23-7-5-20(6-8-23)18-46-24(9-10-38-30(36)37)16-41-31-39-11-12-40-31;1-4-12-8-11(7-5-6-10(2)3)9-13(15)14(12)16;;;;/h10-12,16-17,19-28,32,38H,9,13-15,18,29-31H2,1-8H3,(H,54,61)(H,55,56,60);9-11,13-20,22,27H,8,12,21,23H2,1-7H3,(H,39,40,44,45);5-8,11-15,17,19,24H,2-4,9-10,16,18,35H2,1H3,(H4,36,37,38)(H2,39,40,41)(H,42,43,45);1,8-10H,5-7H2,2-3H3;4*1H4/t32-,38+;27-;19-,24+;;;;;/m010...../s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane?
2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane has a molecular weight of 2691.27 g/mol, XLogP of 29.32, 47 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane is sourced from PubChem (CID 162082666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).