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

C22H29N7O3 — CID 46888738

IUPAC1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H29N7O3/c1-4-32-12-11-29-19-18(15(3)27-29)25-22(28-9-6-16(7-10-28)21(30)31)26-20(19)24-17-13-14(2)5-8-23-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,30,31)(H,23,24,25,26)
InChIKeyGJIPNAIUFBLBDU-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.92
Rot. Bonds8

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

1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 46888738) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 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-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid
PubChem CID46888738
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H29N7O3/c1-4-32-12-11-29-19-18(15(3)27-29)25-22(28-9-6-16(7-10-28)21(30)31)26-20(19)24-17-13-14(2)5-8-23-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,30,31)(H,23,24,25,26)
InChIKeyGJIPNAIUFBLBDU-UHFFFAOYSA-N
XLogP2.92
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.92
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-carboxylic acid?
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-carboxylic acid (CID 46888738) is 1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CCOCCn1nc(C)c2nc(N3CCC(C(=O)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-carboxylic acid?
The InChIKey is GJIPNAIUFBLBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-4-32-12-11-29-19-18(15(3)27-29)25-22(28-9-6-16(7-10-28)21(30)31)26-20(19)24-17-13-14(2)5-8-23-17/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,30,31)(H,23,24,25,26).
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-carboxylic acid?
1-[1-(2-ethoxyethyl)-3-methyl-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 2.92, 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-carboxylic acid is sourced from PubChem (CID 46888738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).