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

C20H26N8O3 — CID 69368504

IUPAC(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3CCC[C@@H](C(=O)O)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H26N8O3/c1-3-31-10-9-28-17-16(13(2)26-28)24-20(27-8-4-5-14(11-27)19(29)30)25-18(17)23-15-6-7-21-12-22-15/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,29,30)(H,21,22,23,24,25)/t14-/m1/s1
InChIKeyMHBSPPKZNIWRQH-CQSZACIVSA-N
MW426.48 g/mol
LogP2.01
Rot. Bonds8

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

(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (PubChem CID 69368504) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
PubChem CID69368504
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3CCC[C@@H](C(=O)O)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H26N8O3/c1-3-31-10-9-28-17-16(13(2)26-28)24-20(27-8-4-5-14(11-27)19(29)30)25-18(17)23-15-6-7-21-12-22-15/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,29,30)(H,21,22,23,24,25)/t14-/m1/s1
InChIKeyMHBSPPKZNIWRQH-CQSZACIVSA-N
XLogP2.01
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.01
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

(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)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69369682
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
1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369705
(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
(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
ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 143455026
3-methyl-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 11247946
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 90755473
1-(2-ethoxyethyl)-3-(2-methoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323708
3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323709
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethoxyethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69371350

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (CID 69368504) is (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is CCOCCn1nc(C)c2nc(N3CCC[C@@H](C(=O)O)C3)nc(Nc3ccncn3)c21.
What is the InChIKey of (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
The InChIKey is MHBSPPKZNIWRQH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-3-31-10-9-28-17-16(13(2)26-28)24-20(27-8-4-5-14(11-27)19(29)30)25-18(17)23-15-6-7-21-12-22-15/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,29,30)(H,21,22,23,24,25)/t14-/m1/s1.
What are the key properties of (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?
(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid has a molecular weight of 426.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69368504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).