5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine

C14H16ClN7O — CID 88587082

IUPAC5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1ncc2nc(Cl)nc(Nc3cc(C)ncn3)c21
InChIInChI=1S/C14H16ClN7O/c1-3-23-5-4-22-12-10(7-18-22)19-14(15)21-13(12)20-11-6-9(2)16-8-17-11/h6-8H,3-5H2,1-2H3,(H,16,17,19,20,21)
InChIKeyWVJITMMIPAYDGM-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.36
Rot. Bonds6

About 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine

5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 88587082) has the molecular formula C14H16ClN7O and a molecular weight of 333.78 g/mol. Its IUPAC name is 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID88587082
Molecular FormulaC14H16ClN7O
Molecular Weight333.78 g/mol
Exact Mass333.11
IUPAC Name5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1ncc2nc(Cl)nc(Nc3cc(C)ncn3)c21
InChIInChI=1S/C14H16ClN7O/c1-3-23-5-4-22-12-10(7-18-22)19-14(15)21-13(12)20-11-6-9(2)16-8-17-11/h6-8H,3-5H2,1-2H3,(H,16,17,19,20,21)
InChIKeyWVJITMMIPAYDGM-UHFFFAOYSA-N
XLogP2.36
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.36
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-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 88587082) is 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1ncc2nc(Cl)nc(Nc3cc(C)ncn3)c21.
What is the InChIKey of 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WVJITMMIPAYDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN7O/c1-3-23-5-4-22-12-10(7-18-22)19-14(15)21-13(12)20-11-6-9(2)16-8-17-11/h6-8H,3-5H2,1-2H3,(H,16,17,19,20,21).
What are the key properties of 5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-chloro-1-(2-ethoxyethyl)-N-(6-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 333.78 g/mol, XLogP of 2.36, 6 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-methylpyrimidin-4-yl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 88587082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).