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

C22H32N8O — CID 46888633

IUPAC1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCOCCn1nc(C)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)29-30)27-22(25-14-17-6-8-23-9-7-17)28-21(20)26-18-13-15(2)5-10-24-18/h5,10,13,17,23H,4,6-9,11-12,14H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyNOEIRXIKTJLHDQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.03
Rot. Bonds9

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

1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 46888633) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID46888633
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCOCCn1nc(C)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)29-30)27-22(25-14-17-6-8-23-9-7-17)28-21(20)26-18-13-15(2)5-10-24-18/h5,10,13,17,23H,4,6-9,11-12,14H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyNOEIRXIKTJLHDQ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 46888633) is 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCOCCn1nc(C)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is NOEIRXIKTJLHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-4-31-12-11-30-20-19(16(3)29-30)27-22(25-14-17-6-8-23-9-7-17)28-21(20)26-18-13-15(2)5-10-24-18/h5,10,13,17,23H,4,6-9,11-12,14H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
1-(2-ethoxyethyl)-3-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 424.55 g/mol, XLogP of 3.03, 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-methyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 46888633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).