5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H32N8O — CID 46888660

IUPAC5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)28-30)26-22(29-9-6-17(14-23)7-10-29)27-21(20)25-18-13-15(2)5-8-24-18/h5,8,13,17H,4,6-7,9-12,14,23H2,1-3H3,(H,24,25,26,27)
InChIKeyQSMJBOPKROGBBY-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.79
Rot. Bonds8

About 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46888660) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46888660
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)28-30)26-22(29-9-6-17(14-23)7-10-29)27-21(20)25-18-13-15(2)5-8-24-18/h5,8,13,17H,4,6-7,9-12,14,23H2,1-3H3,(H,24,25,26,27)
InChIKeyQSMJBOPKROGBBY-UHFFFAOYSA-N
XLogP2.79
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
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 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 46888660) is 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QSMJBOPKROGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)28-30)26-22(29-9-6-17(14-23)7-10-29)27-21(20)25-18-13-15(2)5-8-24-18/h5,8,13,17H,4,6-7,9-12,14,23H2,1-3H3,(H,24,25,26,27).
What are the key properties of 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 424.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46888660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).