2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

C21H28N6 — CID 92581182

IUPAC2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESCC(C)c1ccc(CN2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1
InChIInChI=1S/C21H28N6/c1-15(2)17-5-3-16(4-6-17)13-26-11-7-18(14-26)19-20-21(24-10-9-23-20)27(25-19)12-8-22/h3-6,9-10,15,18H,7-8,11-14,22H2,1-2H3/t18-/m1/s1
InChIKeyNSMWMVKOKLMMLZ-GOSISDBHSA-N
MW364.50 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (PubChem CID 92581182) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
PubChem CID92581182
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESCC(C)c1ccc(CN2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1
InChIInChI=1S/C21H28N6/c1-15(2)17-5-3-16(4-6-17)13-26-11-7-18(14-26)19-20-21(24-10-9-23-20)27(25-19)12-8-22/h3-6,9-10,15,18H,7-8,11-14,22H2,1-2H3/t18-/m1/s1
InChIKeyNSMWMVKOKLMMLZ-GOSISDBHSA-N
XLogP2.90
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557578
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 92593134
2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92580391
2-[3-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 110242216
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 92550953
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110242447
2-[3-[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92600530
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594
N-[2-[3-[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 92550451
2-[3-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylethanamine
CID 110244047
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The IUPAC name of 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (CID 92581182) is 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is CC(C)c1ccc(CN2CC[C@@H](c3nn(CCN)c4nccnc34)C2)cc1.
What is the InChIKey of 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The InChIKey is NSMWMVKOKLMMLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N6/c1-15(2)17-5-3-16(4-6-17)13-26-11-7-18(14-26)19-20-21(24-10-9-23-20)27(25-19)12-8-22/h3-6,9-10,15,18H,7-8,11-14,22H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine has a molecular weight of 364.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is sourced from PubChem (CID 92581182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).