2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one

C27H36N12O2 — CID 159981042

IUPAC2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
SMILESCC(C)n1cnc2c(=O)[nH]cnc21.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C10H14N4.C9H12N4O.C8H10N4O/c1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h5-6H,1-4H3;4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H,9,10,13)
InChIKeyOFTUHGVDAQOFHU-UHFFFAOYSA-N
MW560.67 g/mol
LogP3.73
Rot. Bonds3

About 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one

2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one (PubChem CID 159981042) has the molecular formula C27H36N12O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
PubChem CID159981042
Molecular FormulaC27H36N12O2
Molecular Weight560.67 g/mol
Exact Mass560.31
IUPAC Name2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
SMILESCC(C)n1cnc2c(=O)[nH]cnc21.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C10H14N4.C9H12N4O.C8H10N4O/c1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h5-6H,1-4H3;4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H,9,10,13)
InChIKeyOFTUHGVDAQOFHU-UHFFFAOYSA-N
XLogP3.73
TPSA170.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The IUPAC name of 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one (CID 159981042) is 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one.
What is the SMILES notation for 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The canonical SMILES for 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one is CC(C)n1cnc2c(=O)[nH]cnc21.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The InChIKey is OFTUHGVDAQOFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4.C9H12N4O.C8H10N4O/c1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h5-6H,1-4H3;4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H,9,10,13).
What are the key properties of 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one has a molecular weight of 560.67 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one is sourced from PubChem (CID 159981042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).