N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

C20H26N6O2 — CID 92596355

IUPACN-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESCOc1ccc(OCCNCCn2nc([C@@H]3CCNC3)c3nccnc32)cc1
InChIInChI=1S/C20H26N6O2/c1-27-16-2-4-17(5-3-16)28-13-11-21-10-12-26-20-19(23-8-9-24-20)18(25-26)15-6-7-22-14-15/h2-5,8-9,15,21-22H,6-7,10-14H2,1H3/t15-/m1/s1
InChIKeyBFCDTYAIBNMFDY-OAHLLOKOSA-N
MW382.47 g/mol
LogP1.58
Rot. Bonds9

About N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (PubChem CID 92596355) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
PubChem CID92596355
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESCOc1ccc(OCCNCCn2nc([C@@H]3CCNC3)c3nccnc32)cc1
InChIInChI=1S/C20H26N6O2/c1-27-16-2-4-17(5-3-16)28-13-11-21-10-12-26-20-19(23-8-9-24-20)18(25-26)15-6-7-22-14-15/h2-5,8-9,15,21-22H,6-7,10-14H2,1H3/t15-/m1/s1
InChIKeyBFCDTYAIBNMFDY-OAHLLOKOSA-N
XLogP1.58
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.58
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

2,6-dimethoxy-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]benzamide
CID 92600515
2-methoxy-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]benzamide
CID 110242284
(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
CID 92557951
3,3-dimethyl-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]butanamide
CID 92552232
(2R)-1-(4-fluorophenyl)-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propan-2-amine
CID 92582092
2-cyclohexyl-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 92577975
3-(4-methoxyphenyl)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]propanamide
CID 92595651
N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 110246025
(1R)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 92577959
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
2-(2-methoxyphenyl)-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92601567
7-methoxy-1-pyrrolidin-3-ylisoquinoline
CID 116995292

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (CID 92596355) is N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is COc1ccc(OCCNCCn2nc([C@@H]3CCNC3)c3nccnc32)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The InChIKey is BFCDTYAIBNMFDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-27-16-2-4-17(5-3-16)28-13-11-21-10-12-26-20-19(23-8-9-24-20)18(25-26)15-6-7-22-14-15/h2-5,8-9,15,21-22H,6-7,10-14H2,1H3/t15-/m1/s1.
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine has a molecular weight of 382.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is sourced from PubChem (CID 92596355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).