3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride

C14H21ClN6O2 — CID 126460105

IUPAC3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1ncn2CCNC1=NCCCCC1
InChIInChI=1S/C14H20N6O2.ClH/c1-19-12-11(13(21)18-14(19)22)20(9-17-12)8-7-16-10-5-3-2-4-6-15-10;/h9H,2-8H2,1H3,(H,15,16)(H,18,21,22);1H
InChIKeyXUEMBMZSRLSZEP-UHFFFAOYSA-N
MW340.82 g/mol
LogP0.41
Rot. Bonds3

About 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride

3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride (PubChem CID 126460105) has the molecular formula C14H21ClN6O2 and a molecular weight of 340.82 g/mol. Its IUPAC name is 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
PubChem CID126460105
Molecular FormulaC14H21ClN6O2
Molecular Weight340.82 g/mol
Exact Mass340.14
IUPAC Name3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1ncn2CCNC1=NCCCCC1
InChIInChI=1S/C14H20N6O2.ClH/c1-19-12-11(13(21)18-14(19)22)20(9-17-12)8-7-16-10-5-3-2-4-6-15-10;/h9H,2-8H2,1H3,(H,15,16)(H,18,21,22);1H
InChIKeyXUEMBMZSRLSZEP-UHFFFAOYSA-N
XLogP0.41
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride (CID 126460105) is 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)[nH]c(=O)c2c1ncn2CCNC1=NCCCCC1.
What is the InChIKey of 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The InChIKey is XUEMBMZSRLSZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2.ClH/c1-19-12-11(13(21)18-14(19)22)20(9-17-12)8-7-16-10-5-3-2-4-6-15-10;/h9H,2-8H2,1H3,(H,15,16)(H,18,21,22);1H.
What are the key properties of 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride has a molecular weight of 340.82 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 126460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).