1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine

C22H32N8O — CID 46888595

IUPAC1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCOCCn1nc(CC)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-17-19-20(30(29-17)12-13-31-5-2)21(26-18-14-15(3)6-11-24-18)28-22(27-19)25-16-7-9-23-10-8-16/h6,11,14,16,23H,4-5,7-10,12-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeySBVLBLDYDBXPBQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.04
Rot. Bonds9

About 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine

1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 46888595) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID46888595
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCOCCn1nc(CC)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-17-19-20(30(29-17)12-13-31-5-2)21(26-18-14-15(3)6-11-24-18)28-22(27-19)25-16-7-9-23-10-8-16/h6,11,14,16,23H,4-5,7-10,12-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeySBVLBLDYDBXPBQ-UHFFFAOYSA-N
XLogP3.04
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 46888595) is 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine is CCOCCn1nc(CC)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is SBVLBLDYDBXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-4-17-19-20(30(29-17)12-13-31-5-2)21(26-18-14-15(3)6-11-24-18)28-22(27-19)25-16-7-9-23-10-8-16/h6,11,14,16,23H,4-5,7-10,12-13H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine?
1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 424.55 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-piperidin-4-ylpyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 46888595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).