(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide

C21H26N6O2 — CID 92557951

IUPAC(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NCCn2nc([C@H]3CCNC3)c3nccnc32)cc1
InChIInChI=1S/C21H26N6O2/c1-14-3-5-17(6-4-14)29-15(2)21(28)25-11-12-27-20-19(23-9-10-24-20)18(26-27)16-7-8-22-13-16/h3-6,9-10,15-16,22H,7-8,11-13H2,1-2H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyKECWDJWNAKONLK-HOTGVXAUSA-N
MW394.48 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide

(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide (PubChem CID 92557951) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
PubChem CID92557951
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NCCn2nc([C@H]3CCNC3)c3nccnc32)cc1
InChIInChI=1S/C21H26N6O2/c1-14-3-5-17(6-4-14)29-15(2)21(28)25-11-12-27-20-19(23-9-10-24-20)18(26-27)16-7-8-22-13-16/h3-6,9-10,15-16,22H,7-8,11-13H2,1-2H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyKECWDJWNAKONLK-HOTGVXAUSA-N
XLogP1.80
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3,3-dimethyl-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]butanamide
CID 92552232
N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]benzamide
CID 110242274
2-methyl-N-[2-[3-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
CID 110244009
3-(4-methoxyphenyl)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]propanamide
CID 92595651
2-methoxy-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 95851314
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CID 51163883
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)propanamide
CID 111429477
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534233
2-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 53282928
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-2-(3,5-dimethylphenoxy)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide (CID 92557951) is (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide is Cc1ccc(O[C@@H](C)C(=O)NCCn2nc([C@H]3CCNC3)c3nccnc32)cc1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide?
The InChIKey is KECWDJWNAKONLK-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-3-5-17(6-4-14)29-15(2)21(28)25-11-12-27-20-19(23-9-10-24-20)18(26-27)16-7-8-22-13-16/h3-6,9-10,15-16,22H,7-8,11-13H2,1-2H3,(H,25,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide?
(2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide has a molecular weight of 394.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 92557951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).