5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine

C18H23ClN6O2 — CID 87800608

IUPAC5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(COC)c2nc(Cl)nc(Nc3cccc(CC)n3)c21
InChIInChI=1S/C18H23ClN6O2/c1-4-12-7-6-8-14(20-12)21-17-16-15(22-18(19)23-17)13(11-26-3)24-25(16)9-10-27-5-2/h6-8H,4-5,9-11H2,1-3H3,(H,20,21,22,23)
InChIKeyLIEVOSBPDISJOV-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.36
Rot. Bonds9

About 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 87800608) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID87800608
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(COC)c2nc(Cl)nc(Nc3cccc(CC)n3)c21
InChIInChI=1S/C18H23ClN6O2/c1-4-12-7-6-8-14(20-12)21-17-16-15(22-18(19)23-17)13(11-26-3)24-25(16)9-10-27-5-2/h6-8H,4-5,9-11H2,1-3H3,(H,20,21,22,23)
InChIKeyLIEVOSBPDISJOV-UHFFFAOYSA-N
XLogP3.36
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 87800608) is 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COC)c2nc(Cl)nc(Nc3cccc(CC)n3)c21.
What is the InChIKey of 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is LIEVOSBPDISJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-4-12-7-6-8-14(20-12)21-17-16-15(22-18(19)23-17)13(11-26-3)24-25(16)9-10-27-5-2/h6-8H,4-5,9-11H2,1-3H3,(H,20,21,22,23).
What are the key properties of 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 390.88 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 87800608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).