[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C28H37ClN8O3 — CID 70697479

IUPAC[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIInChI=1S/C28H36N8O3.ClH/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22;/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35);1H/t21-,23+;/m1./s1
InChIKeyLOZXOYCNAOBVRG-QRIJJCFISA-N
MW569.11 g/mol
LogP3.80
Rot. Bonds12

About [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 70697479) has the molecular formula C28H37ClN8O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID70697479
Molecular FormulaC28H37ClN8O3
Molecular Weight569.11 g/mol
Exact Mass568.27
IUPAC Name[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIInChI=1S/C28H36N8O3.ClH/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22;/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35);1H/t21-,23+;/m1./s1
InChIKeyLOZXOYCNAOBVRG-QRIJJCFISA-N
XLogP3.80
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 70697479) is [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl.
What is the InChIKey of [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is LOZXOYCNAOBVRG-QRIJJCFISA-N. The full InChI is InChI=1S/C28H36N8O3.ClH/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22;/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35);1H/t21-,23+;/m1./s1.
What are the key properties of [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 569.11 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70697479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).