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

C19H24N8O3 — CID 69369682

IUPAC(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
SMILESCCOCCn1ncc2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C19H24N8O3/c1-2-30-9-8-27-16-14(10-22-27)23-19(26-7-3-4-13(11-26)18(28)29)25-17(16)24-15-5-6-20-12-21-15/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,28,29)(H,20,21,23,24,25)/t13-/m0/s1
InChIKeyJHDBQWMNXFVNON-ZDUSSCGKSA-N
MW412.45 g/mol
LogP1.70
Rot. Bonds8

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

(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (PubChem CID 69369682) has the molecular formula C19H24N8O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
PubChem CID69369682
Molecular FormulaC19H24N8O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
SMILESCCOCCn1ncc2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C19H24N8O3/c1-2-30-9-8-27-16-14(10-22-27)23-19(26-7-3-4-13(11-26)18(28)29)25-17(16)24-15-5-6-20-12-21-15/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,28,29)(H,20,21,23,24,25)/t13-/m0/s1
InChIKeyJHDBQWMNXFVNON-ZDUSSCGKSA-N
XLogP1.70
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69368504
1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69368950
(3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69368863
(3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69369944
5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 69370851
4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
CID 69370190
1-(2-ethoxyethyl)-N-(5-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369444
(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69435135
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369594
ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 143455026
1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369705
1-(2-ethoxyethyl)-3-(2-methoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323708

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (CID 69369682) is (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is CCOCCn1ncc2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccncn3)c21.
What is the InChIKey of (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The InChIKey is JHDBQWMNXFVNON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N8O3/c1-2-30-9-8-27-16-14(10-22-27)23-19(26-7-3-4-13(11-26)18(28)29)25-17(16)24-15-5-6-20-12-21-15/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,28,29)(H,20,21,23,24,25)/t13-/m0/s1.
What are the key properties of (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69369682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).