1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide

C22H30N8O2 — CID 46888707

IUPAC1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCCOCCn1nc(C)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H30N8O2/c1-4-32-12-11-30-19-18(15(3)28-30)26-22(29-9-6-16(7-10-29)20(23)31)27-21(19)25-17-13-14(2)5-8-24-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H2,23,31)(H,24,25,26,27)
InChIKeyFACLOOSIUCBIPK-UHFFFAOYSA-N
MW438.54 g/mol
LogP2.32
Rot. Bonds8

About 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide

1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide (PubChem CID 46888707) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide
PubChem CID46888707
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCCOCCn1nc(C)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H30N8O2/c1-4-32-12-11-30-19-18(15(3)28-30)26-22(29-9-6-16(7-10-29)20(23)31)27-21(19)25-17-13-14(2)5-8-24-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H2,23,31)(H,24,25,26,27)
InChIKeyFACLOOSIUCBIPK-UHFFFAOYSA-N
XLogP2.32
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.32
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 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide (CID 46888707) is 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide is CCOCCn1nc(C)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide?
The InChIKey is FACLOOSIUCBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-4-32-12-11-30-19-18(15(3)28-30)26-22(29-9-6-16(7-10-29)20(23)31)27-21(19)25-17-13-14(2)5-8-24-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H2,23,31)(H,24,25,26,27).
What are the key properties of 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide?
1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).