1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea

C134H170Cl2F3N33O17 — CID 157390219

About 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea

1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea (PubChem CID 157390219) has the molecular formula C134H170Cl2F3N33O17 and a molecular weight of 2642.95 g/mol. Its IUPAC name is 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 157390219
• Molecular Formula: C134H170Cl2F3N33O17
• Molecular Weight: 2642.95 g/mol
• Exact Mass: 2640.28
• IUPAC Name: 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2cc(Cl)cc(Cl)c2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2cccc3cc[nH]c23)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](CCCNC(=O)Nc2ccc(C3(C(F)(F)F)CC3)cc2)CNCc2ccccc2)[C@H](O)C1O
• InChI: InChI=1S/C35H45N9O4.C33H42Cl2N8O4.C33H39F3N8O4.C33H44N8O5/c1-35(2,3)24-9-11-25(12-10-24)43-34(47)39-14-5-6-21(17-37-18-23-8-4-7-22-13-15-38-27(22)23)16-26-29(45)30(46)33(48-26)44-20-42-28-31(36)40-19-41-32(28)44;1-33(2,3)21-6-8-24(9-7-21)42-32(46)38-10-4-5-19(15-37-16-20-11-22(34)14-23(35)12-20)13-25-27(44)28(45)31(47-25)43-18-41-26-29(36)39-17-40-30(26)43;34-33(35,36)32(12-13-32)22-8-10-23(11-9-22)43-31(47)39-14-4-7-21(17-38-16-20-5-2-1-3-6-20)15-24-26(45)27(46)30(48-24)44-19-42-25-28(37)40-18-41-29(25)44;1-33(2,3)22-10-12-23(13-11-22)40-32(45)36-14-6-7-20(16-35-17-21-8-4-5-9-24(21)42)15-25-27(43)28(44)31(46-25)41-19-39-26-29(34)37-18-38-30(26)41/h4,7-13,15,19-21,26,29-30,33,37-38,45-46H,5-6,14,16-18H2,1-3H3,(H2,36,40,41)(H2,39,43,47);6-9,11-12,14,17-19,25,27-28,31,37,44-45H,4-5,10,13,15-16H2,1-3H3,(H2,36,39,40)(H2,38,42,46);1-3,5-6,8-11,18-19,21,24,26-27,30,38,45-46H,4,7,12-17H2,(H2,37,40,41)(H2,39,43,47);4-5,8-13,18-20,25,27-28,31,35,42-44H,6-7,14-17H2,1-3H3,(H2,34,37,38)(H2,36,40,45)/t21-,26+,29-,30?,33+;19-,25+,27-,28?,31+;21-,24+,26-,27?,30+;20-,25+,27-,28?,31+/m0000/s1
• InChIKey: BLXMETBRHBRVOJ-JZXPZDMVSA-N
• XLogP: 16.68
• TPSA: 725.90 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 49
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2642.95
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea (CID 157390219) is 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2cc(Cl)cc(Cl)c2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2cccc3cc[nH]c23)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](CCCNC(=O)Nc2ccc(C3(C(F)(F)F)CC3)cc2)CNCc2ccccc2)[C@H](O)C1O.

What is the InChIKey of 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is BLXMETBRHBRVOJ-JZXPZDMVSA-N. The full InChI is InChI=1S/C35H45N9O4.C33H42Cl2N8O4.C33H39F3N8O4.C33H44N8O5/c1-35(2,3)24-9-11-25(12-10-24)43-34(47)39-14-5-6-21(17-37-18-23-8-4-7-22-13-15-38-27(22)23)16-26-29(45)30(46)33(48-26)44-20-42-28-31(36)40-19-41-32(28)44;1-33(2,3)21-6-8-24(9-7-21)42-32(46)38-10-4-5-19(15-37-16-20-11-22(34)14-23(35)12-20)13-25-27(44)28(45)31(47-25)43-18-41-26-29(36)39-17-40-30(26)43;34-33(35,36)32(12-13-32)22-8-10-23(11-9-22)43-31(47)39-14-4-7-21(17-38-16-20-5-2-1-3-6-20)15-24-26(45)27(46)30(48-24)44-19-42-25-28(37)40-18-41-29(25)44;1-33(2,3)22-10-12-23(13-11-22)40-32(45)36-14-6-7-20(16-35-17-21-8-4-5-9-24(21)42)15-25-27(43)28(44)31(46-25)41-19-39-26-29(34)37-18-38-30(26)41/h4,7-13,15,19-21,26,29-30,33,37-38,45-46H,5-6,14,16-18H2,1-3H3,(H2,36,40,41)(H2,39,43,47);6-9,11-12,14,17-19,25,27-28,31,37,44-45H,4-5,10,13,15-16H2,1-3H3,(H2,36,39,40)(H2,38,42,46);1-3,5-6,8-11,18-19,21,24,26-27,30,38,45-46H,4,7,12-17H2,(H2,37,40,41)(H2,39,43,47);4-5,8-13,18-20,25,27-28,31,35,42-44H,6-7,14-17H2,1-3H3,(H2,34,37,38)(H2,36,40,45)/t21-,26+,29-,30?,33+;19-,25+,27-,28?,31+;21-,24+,26-,27?,30+;20-,25+,27-,28?,31+/m0000/s1.

What are the key properties of 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea?

1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 2642.95 g/mol, XLogP of 16.68, 49 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(benzylamino)pentyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(3,5-dichlorophenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea;1-[(4S)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(1H-indol-7-ylmethylamino)pentyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 157390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).