1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one

C17H26N6O2 — CID 166322386

IUPAC1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one
SMILESCC(C)C[C@H](CO)n1cnc2c(N3CCC(=O)N(C)CC3)ncnc21
InChIInChI=1S/C17H26N6O2/c1-12(2)8-13(9-24)23-11-20-15-16(18-10-19-17(15)23)22-5-4-14(25)21(3)6-7-22/h10-13,24H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyHIZSLYMUFVVTLH-CYBMUJFWSA-N
MW346.44 g/mol
LogP1.07
Rot. Bonds5

About 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one

1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one (PubChem CID 166322386) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one
PubChem CID166322386
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one
SMILESCC(C)C[C@H](CO)n1cnc2c(N3CCC(=O)N(C)CC3)ncnc21
InChIInChI=1S/C17H26N6O2/c1-12(2)8-13(9-24)23-11-20-15-16(18-10-19-17(15)23)22-5-4-14(25)21(3)6-7-22/h10-13,24H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyHIZSLYMUFVVTLH-CYBMUJFWSA-N
XLogP1.07
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one (CID 166322386) is 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one is CC(C)C[C@H](CO)n1cnc2c(N3CCC(=O)N(C)CC3)ncnc21.
What is the InChIKey of 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is HIZSLYMUFVVTLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12(2)8-13(9-24)23-11-20-15-16(18-10-19-17(15)23)22-5-4-14(25)21(3)6-7-22/h10-13,24H,4-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one?
1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 346.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 166322386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).