3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C21H25N9O — CID 71667612

IUPAC3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C21H25N9O/c1-3-31-18-6-4-17(5-7-18)30-20-19(26-27-30)13-22-21(25-20)24-15-12-23-29(14-15)16-8-10-28(2)11-9-16/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,24,25)
InChIKeyGYJNFCRUTKYKNV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.82
Rot. Bonds6

About 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71667612) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71667612
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C21H25N9O/c1-3-31-18-6-4-17(5-7-18)30-20-19(26-27-30)13-22-21(25-20)24-15-12-23-29(14-15)16-8-10-28(2)11-9-16/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,24,25)
InChIKeyGYJNFCRUTKYKNV-UHFFFAOYSA-N
XLogP2.82
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71667612) is 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is GYJNFCRUTKYKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-3-31-18-6-4-17(5-7-18)30-20-19(26-27-30)13-22-21(25-20)24-15-12-23-29(14-15)16-8-10-28(2)11-9-16/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,24,25).
What are the key properties of 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 419.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71667612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).