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

C23H32N8O2 — CID 11496164

IUPAC1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide
SMILESCCOCCn1nc(CC)c2nc(N3CCCC(C(N)=O)C3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C23H32N8O2/c1-4-17-19-20(31(29-17)11-12-33-5-2)22(26-18-13-15(3)8-9-25-18)28-23(27-19)30-10-6-7-16(14-30)21(24)32/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H2,24,32)(H,25,26,27,28)
InChIKeyGXZQZXDEHAFIGK-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.57
Rot. Bonds9

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

1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide (PubChem CID 11496164) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide
PubChem CID11496164
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide
SMILESCCOCCn1nc(CC)c2nc(N3CCCC(C(N)=O)C3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C23H32N8O2/c1-4-17-19-20(31(29-17)11-12-33-5-2)22(26-18-13-15(3)8-9-25-18)28-23(27-19)30-10-6-7-16(14-30)21(24)32/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H2,24,32)(H,25,26,27,28)
InChIKeyGXZQZXDEHAFIGK-UHFFFAOYSA-N
XLogP2.57
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.57
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-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide (CID 11496164) is 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide is CCOCCn1nc(CC)c2nc(N3CCCC(C(N)=O)C3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide?
The InChIKey is GXZQZXDEHAFIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-4-17-19-20(31(29-17)11-12-33-5-2)22(26-18-13-15(3)8-9-25-18)28-23(27-19)30-10-6-7-16(14-30)21(24)32/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H2,24,32)(H,25,26,27,28).
What are the key properties of 1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide?
1-[1-(2-ethoxyethyl)-3-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.57, 9 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-ethyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 11496164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).