1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine

C21H29N7O — CID 46888519

IUPAC1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C21H29N7O/c1-3-17-18-19(28(26-17)14-15-29-4-2)20(23-16-8-6-5-7-9-16)25-21(24-18)27-12-10-22-11-13-27/h5-9,22H,3-4,10-15H2,1-2H3,(H,23,24,25)
InChIKeyXIEAYYVLHOZOEO-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.58
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine

1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46888519) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46888519
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C21H29N7O/c1-3-17-18-19(28(26-17)14-15-29-4-2)20(23-16-8-6-5-7-9-16)25-21(24-18)27-12-10-22-11-13-27/h5-9,22H,3-4,10-15H2,1-2H3,(H,23,24,25)
InChIKeyXIEAYYVLHOZOEO-UHFFFAOYSA-N
XLogP2.58
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Reversine
CID 210332
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(morpholin-4-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25069914
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-{6-[(2-methoxyethyl)(methyl)amino]pyridin-2-yl}pyrimidin-4-yl]acetamide
CID 25074004
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
6-[1-[(2S)-1-methoxypropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 118067807
US8969376, 1.003 (HCl)
CID 53374070
(R)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11225074
(R)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11247946
3-methyl-N-(6-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11270869
3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313
5-[4-(Aminomethyl)-1-piperidinyl]-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11568346

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 46888519) is 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccc3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XIEAYYVLHOZOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-3-17-18-19(28(26-17)14-15-29-4-2)20(23-16-8-6-5-7-9-16)25-21(24-18)27-12-10-22-11-13-27/h5-9,22H,3-4,10-15H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 395.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-N-phenyl-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46888519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).