tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde

C84H94BF6IN18O10 — CID 159565766

IUPACtert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cccc1-c1cccc(F)c1.Cc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)cccc1-c1cccc(F)c1.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.O=CC(F)(F)F.OB(O)c1cccc(F)c1
InChIInChI=1S/C29H33FN6O3.C24H25FN6O.C23H29IN6O3.C6H6BFO2.C2HF3O/c1-18-21(8-6-10-23(18)20-7-5-9-22(30)13-20)17-36-25-24(33-27(36)37)15-32-26(34-25)31-14-19-11-12-35(16-19)28(38)39-29(2,3)4;1-15-18(5-3-7-20(15)17-4-2-6-19(25)10-17)14-31-22-21(29-24(31)32)13-28-23(30-22)27-12-16-8-9-26-11-16;1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h5-10,13,15,19H,11-12,14,16-17H2,1-4H3,(H,33,37)(H,31,32,34);2-7,10,13,16,26H,8-9,11-12,14H2,1H3,(H,29,32)(H,27,28,30);5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1
InChIKeyMHEFVEGENHYRNE-IMMPDUAOSA-N
MW1767.50 g/mol
LogP12.26
Rot. Bonds18

About tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde

tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159565766) has the molecular formula C84H94BF6IN18O10 and a molecular weight of 1767.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
PubChem CID159565766
Molecular FormulaC84H94BF6IN18O10
Molecular Weight1767.50 g/mol
Exact Mass1766.64
IUPAC Nametert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cccc1-c1cccc(F)c1.Cc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)cccc1-c1cccc(F)c1.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.O=CC(F)(F)F.OB(O)c1cccc(F)c1
InChIInChI=1S/C29H33FN6O3.C24H25FN6O.C23H29IN6O3.C6H6BFO2.C2HF3O/c1-18-21(8-6-10-23(18)20-7-5-9-22(30)13-20)17-36-25-24(33-27(36)37)15-32-26(34-25)31-14-19-11-12-35(16-19)28(38)39-29(2,3)4;1-15-18(5-3-7-20(15)17-4-2-6-19(25)10-17)14-31-22-21(29-24(31)32)13-28-23(30-22)27-12-16-8-9-26-11-16;1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h5-10,13,15,19H,11-12,14,16-17H2,1-4H3,(H,33,37)(H,31,32,34);2-7,10,13,16,26H,8-9,11-12,14H2,1H3,(H,29,32)(H,27,28,30);5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1
InChIKeyMHEFVEGENHYRNE-IMMPDUAOSA-N
XLogP12.26
TPSA355.44 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.50
LogP ≤ 512.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 157477680
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 158367122
tert-butyl (3S)-3-[[[9-[[3-(2-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(2-fluorophenyl)boronic acid;9-[[3-(2-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 159666422
tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde
CID 160977766
tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 161843904
9-[[4-[1-(Difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 167692190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde (CID 159565766) is tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde is Cc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cccc1-c1cccc(F)c1.Cc1c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)cccc1-c1cccc(F)c1.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.O=CC(F)(F)F.OB(O)c1cccc(F)c1.
What is the InChIKey of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is MHEFVEGENHYRNE-IMMPDUAOSA-N. The full InChI is InChI=1S/C29H33FN6O3.C24H25FN6O.C23H29IN6O3.C6H6BFO2.C2HF3O/c1-18-21(8-6-10-23(18)20-7-5-9-22(30)13-20)17-36-25-24(33-27(36)37)15-32-26(34-25)31-14-19-11-12-35(16-19)28(38)39-29(2,3)4;1-15-18(5-3-7-20(15)17-4-2-6-19(25)10-17)14-31-22-21(29-24(31)32)13-28-23(30-22)27-12-16-8-9-26-11-16;1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h5-10,13,15,19H,11-12,14,16-17H2,1-4H3,(H,33,37)(H,31,32,34);2-7,10,13,16,26H,8-9,11-12,14H2,1H3,(H,29,32)(H,27,28,30);5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1.
What are the key properties of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1767.50 g/mol, XLogP of 12.26, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159565766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).