2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide

C21H26N6O2 — CID 95851320

IUPAC2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
SMILESCOc1cccc(CC(=O)NCCn2nc([C@H]3CCN(C)C3)c3nccnc32)c1
InChIInChI=1S/C21H26N6O2/c1-26-10-6-16(14-26)19-20-21(24-8-7-23-20)27(25-19)11-9-22-18(28)13-15-4-3-5-17(12-15)29-2/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,22,28)/t16-/m0/s1
InChIKeySCQMNLQFUQGMFN-INIZCTEOSA-N
MW394.48 g/mol
LogP1.61
Rot. Bonds7

About 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide

2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide (PubChem CID 95851320) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
PubChem CID95851320
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
SMILESCOc1cccc(CC(=O)NCCn2nc([C@H]3CCN(C)C3)c3nccnc32)c1
InChIInChI=1S/C21H26N6O2/c1-26-10-6-16(14-26)19-20-21(24-8-7-23-20)27(25-19)11-9-22-18(28)13-15-4-3-5-17(12-15)29-2/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,22,28)/t16-/m0/s1
InChIKeySCQMNLQFUQGMFN-INIZCTEOSA-N
XLogP1.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluorophenyl)-N-[2-[3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 95851345
2,6-dimethoxy-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]benzamide
CID 92600515
3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]propanamide
CID 92607910
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121139555
1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 92606420
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
2-(3-methoxyphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722800
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
2-(3-methoxyphenyl)-N-[2-(3-methylimidazo[4,5-b]pyridin-2-yl)ethyl]acetamide
CID 53143714
(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-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594
3-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 110737506

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide (CID 95851320) is 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide is COc1cccc(CC(=O)NCCn2nc([C@H]3CCN(C)C3)c3nccnc32)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide?
The InChIKey is SCQMNLQFUQGMFN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-26-10-6-16(14-26)19-20-21(24-8-7-23-20)27(25-19)11-9-22-18(28)13-15-4-3-5-17(12-15)29-2/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,22,28)/t16-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide?
2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 95851320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).