1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride

C21H40ClN7O — CID 54609947

IUPAC1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride
SMILESCCN(CC)CCCC(C)n1cnc2c(NCC(O)CN(CC)CC)ncnc21.Cl
InChIInChI=1S/C21H39N7O.ClH/c1-6-26(7-2)12-10-11-17(5)28-16-25-19-20(23-15-24-21(19)28)22-13-18(29)14-27(8-3)9-4;/h15-18,29H,6-14H2,1-5H3,(H,22,23,24);1H
InChIKeyFUCFBZWASICPQO-UHFFFAOYSA-N
MW442.05 g/mol
LogP3.05
Rot. Bonds14

About 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride

1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride (PubChem CID 54609947) has the molecular formula C21H40ClN7O and a molecular weight of 442.05 g/mol. Its IUPAC name is 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride
PubChem CID54609947
Molecular FormulaC21H40ClN7O
Molecular Weight442.05 g/mol
Exact Mass441.30
IUPAC Name1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride
SMILESCCN(CC)CCCC(C)n1cnc2c(NCC(O)CN(CC)CC)ncnc21.Cl
InChIInChI=1S/C21H39N7O.ClH/c1-6-26(7-2)12-10-11-17(5)28-16-25-19-20(23-15-24-21(19)28)22-13-18(29)14-27(8-3)9-4;/h15-18,29H,6-14H2,1-5H3,(H,22,23,24);1H
InChIKeyFUCFBZWASICPQO-UHFFFAOYSA-N
XLogP3.05
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.05
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride (CID 54609947) is 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride is CCN(CC)CCCC(C)n1cnc2c(NCC(O)CN(CC)CC)ncnc21.Cl.
What is the InChIKey of 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is FUCFBZWASICPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O.ClH/c1-6-26(7-2)12-10-11-17(5)28-16-25-19-20(23-15-24-21(19)28)22-13-18(29)14-27(8-3)9-4;/h15-18,29H,6-14H2,1-5H3,(H,22,23,24);1H.
What are the key properties of 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride?
1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 442.05 g/mol, XLogP of 3.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 54609947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).