2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride

C14H21ClN6O2 — CID 131725227

IUPAC2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
SMILESC[C@@H]1CN(CC(=O)O)C[C@H](C)N1c1ncnc2c1ncn2C.Cl
InChIInChI=1S/C14H20N6O2.ClH/c1-9-4-19(6-11(21)22)5-10(2)20(9)14-12-13(15-7-16-14)18(3)8-17-12;/h7-10H,4-6H2,1-3H3,(H,21,22);1H/t9-,10+;
InChIKeyQSJASUGZRQGEFJ-JMVWIVNTSA-N
MW340.82 g/mol
LogP0.77
Rot. Bonds3

About 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride

2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 131725227) has the molecular formula C14H21ClN6O2 and a molecular weight of 340.82 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
PubChem CID131725227
Molecular FormulaC14H21ClN6O2
Molecular Weight340.82 g/mol
Exact Mass340.14
IUPAC Name2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
SMILESC[C@@H]1CN(CC(=O)O)C[C@H](C)N1c1ncnc2c1ncn2C.Cl
InChIInChI=1S/C14H20N6O2.ClH/c1-9-4-19(6-11(21)22)5-10(2)20(9)14-12-13(15-7-16-14)18(3)8-17-12;/h7-10H,4-6H2,1-3H3,(H,21,22);1H/t9-,10+;
InChIKeyQSJASUGZRQGEFJ-JMVWIVNTSA-N
XLogP0.77
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride (CID 131725227) is 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride is C[C@@H]1CN(CC(=O)O)C[C@H](C)N1c1ncnc2c1ncn2C.Cl.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride?
The InChIKey is QSJASUGZRQGEFJ-JMVWIVNTSA-N. The full InChI is InChI=1S/C14H20N6O2.ClH/c1-9-4-19(6-11(21)22)5-10(2)20(9)14-12-13(15-7-16-14)18(3)8-17-12;/h7-10H,4-6H2,1-3H3,(H,21,22);1H/t9-,10+;.
What are the key properties of 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride?
2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 340.82 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 131725227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).