7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride

C18H28ClN7O2 — CID 2965257

IUPAC7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C18H27N7O2.ClH/c1-22-15-14(16(26)23(2)18(22)27)25(12-9-20-13-7-6-8-19-13)17(21-15)24-10-4-3-5-11-24;/h3-12H2,1-2H3,(H,19,20);1H
InChIKeyKFUWFGMILRCEGU-UHFFFAOYSA-N
MW409.92 g/mol
LogP0.63
Rot. Bonds4

About 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride

7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride (PubChem CID 2965257) has the molecular formula C18H28ClN7O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride
PubChem CID2965257
Molecular FormulaC18H28ClN7O2
Molecular Weight409.92 g/mol
Exact Mass409.20
IUPAC Name7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O
InChIInChI=1S/C18H27N7O2.ClH/c1-22-15-14(16(26)23(2)18(22)27)25(12-9-20-13-7-6-8-19-13)17(21-15)24-10-4-3-5-11-24;/h3-12H2,1-2H3,(H,19,20);1H
InChIKeyKFUWFGMILRCEGU-UHFFFAOYSA-N
XLogP0.63
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride (CID 2965257) is 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O.
What is the InChIKey of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride?
The InChIKey is KFUWFGMILRCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.ClH/c1-22-15-14(16(26)23(2)18(22)27)25(12-9-20-13-7-6-8-19-13)17(21-15)24-10-4-3-5-11-24;/h3-12H2,1-2H3,(H,19,20);1H.
What are the key properties of 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride?
7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 2965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).