2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride

C19H29ClN6O2 — CID 3057437

IUPAC2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride
SMILESCC(C)n1c(CCN2CCCCC2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cl
InChIInChI=1S/C19H28N6O2.ClH/c1-13(2)25-14(8-11-23-9-6-5-7-10-23)12-24-15-16(20-18(24)25)21(3)19(27)22(4)17(15)26;/h12-13H,5-11H2,1-4H3;1H
InChIKeyGVKWCMALQRXCBZ-UHFFFAOYSA-N
MW408.93 g/mol
LogP1.72
Rot. Bonds4

About 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride

2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride (PubChem CID 3057437) has the molecular formula C19H29ClN6O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride
PubChem CID3057437
Molecular FormulaC19H29ClN6O2
Molecular Weight408.93 g/mol
Exact Mass408.20
IUPAC Name2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride
SMILESCC(C)n1c(CCN2CCCCC2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cl
InChIInChI=1S/C19H28N6O2.ClH/c1-13(2)25-14(8-11-23-9-6-5-7-10-23)12-24-15-16(20-18(24)25)21(3)19(27)22(4)17(15)26;/h12-13H,5-11H2,1-4H3;1H
InChIKeyGVKWCMALQRXCBZ-UHFFFAOYSA-N
XLogP1.72
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride (CID 3057437) is 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride is CC(C)n1c(CCN2CCCCC2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cl.
What is the InChIKey of 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride?
The InChIKey is GVKWCMALQRXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.ClH/c1-13(2)25-14(8-11-23-9-6-5-7-10-23)12-24-15-16(20-18(24)25)21(3)19(27)22(4)17(15)26;/h12-13H,5-11H2,1-4H3;1H.
What are the key properties of 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride?
2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(2-piperidin-1-ylethyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 3057437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).