[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate

C59H78N16O4 — CID 158807189

IUPAC[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
SMILESCC[C@@H](COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C30H40N8O2.C29H38N8O2/c1-6-23(17-40-29(39)24(31)15-19(2)3)35-30-36-27(26-28(37-30)38(18-34-26)20(4)5)33-16-21-10-12-22(13-11-21)25-9-7-8-14-32-25;1-6-22(16-39-28(38)24(30)18(2)3)34-29-35-26(25-27(36-29)37(17-33-25)19(4)5)32-15-20-10-12-21(13-11-20)23-9-7-8-14-31-23/h7-14,18-20,23-24H,6,15-17,31H2,1-5H3,(H2,33,35,36,37);7-14,17-19,22,24H,6,15-16,30H2,1-5H3,(H2,32,34,35,36)/t23-,24?;22-,24?/m00/s1
InChIKeyIUFKGCXLNDYLCE-BNIMIJIOSA-N
MW1075.38 g/mol
LogP9.99
Rot. Bonds25

About [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate

[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate (PubChem CID 158807189) has the molecular formula C59H78N16O4 and a molecular weight of 1075.38 g/mol. Its IUPAC name is [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
PubChem CID158807189
Molecular FormulaC59H78N16O4
Molecular Weight1075.38 g/mol
Exact Mass1074.64
IUPAC Name[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
SMILESCC[C@@H](COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C30H40N8O2.C29H38N8O2/c1-6-23(17-40-29(39)24(31)15-19(2)3)35-30-36-27(26-28(37-30)38(18-34-26)20(4)5)33-16-21-10-12-22(13-11-21)25-9-7-8-14-32-25;1-6-22(16-39-28(38)24(30)18(2)3)34-29-35-26(25-27(36-29)37(17-33-25)19(4)5)32-15-20-10-12-21(13-11-20)23-9-7-8-14-31-23/h7-14,18-20,23-24H,6,15-17,31H2,1-5H3,(H2,33,35,36,37);7-14,17-19,22,24H,6,15-16,30H2,1-5H3,(H2,32,34,35,36)/t23-,24?;22-,24?/m00/s1
InChIKeyIUFKGCXLNDYLCE-BNIMIJIOSA-N
XLogP9.99
TPSA265.74 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.38
LogP ≤ 59.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate with MolForge

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Related Compounds

US9266891, III-19
CID 90161075
4-[2-(4-fluorophenyl)-7-[[methyl(oxolan-2-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431988
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
(3S)-4-[8-(1H-indol-6-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148793
(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 131964801
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 131964835
3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136499254
[1-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 71138594
US11071730, Example 41
CID 162396150
ethyl (2R)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10599015
2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-N-(3-morpholinopropyl)-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432183

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?
The IUPAC name of [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate (CID 158807189) is [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate.
What is the SMILES notation for [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?
The canonical SMILES for [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate is CC[C@@H](COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?
The InChIKey is IUFKGCXLNDYLCE-BNIMIJIOSA-N. The full InChI is InChI=1S/C30H40N8O2.C29H38N8O2/c1-6-23(17-40-29(39)24(31)15-19(2)3)35-30-36-27(26-28(37-30)38(18-34-26)20(4)5)33-16-21-10-12-22(13-11-21)25-9-7-8-14-32-25;1-6-22(16-39-28(38)24(30)18(2)3)34-29-35-26(25-27(36-29)37(17-33-25)19(4)5)32-15-20-10-12-21(13-11-20)23-9-7-8-14-31-23/h7-14,18-20,23-24H,6,15-17,31H2,1-5H3,(H2,33,35,36,37);7-14,17-19,22,24H,6,15-16,30H2,1-5H3,(H2,32,34,35,36)/t23-,24?;22-,24?/m00/s1.
What are the key properties of [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?
[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate has a molecular weight of 1075.38 g/mol, XLogP of 9.99, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate is sourced from PubChem (CID 158807189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).