1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C18H28N6O — CID 95851358

IUPAC1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCn1nc([C@H]2CCN(C(=O)C(C)(C)C)C2)c2nccnc21
InChIInChI=1S/C18H28N6O/c1-18(2,3)17(25)23-9-6-13(12-23)14-15-16(20-8-7-19-15)24(21-14)11-10-22(4)5/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1
InChIKeyPPVXZDVVQPUDAT-ZDUSSCGKSA-N
MW344.46 g/mol
LogP1.75
Rot. Bonds4

About 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 95851358) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID95851358
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCn1nc([C@H]2CCN(C(=O)C(C)(C)C)C2)c2nccnc21
InChIInChI=1S/C18H28N6O/c1-18(2,3)17(25)23-9-6-13(12-23)14-15-16(20-8-7-19-15)24(21-14)11-10-22(4)5/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1
InChIKeyPPVXZDVVQPUDAT-ZDUSSCGKSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356
N-[2-[3-[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 92550421
1-[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 92606420
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-cyclopentylpropan-1-one
CID 92577940
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557578
3-cyclopentyl-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
CID 92606451
2-[3-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylethanamine
CID 110244047
2-methyl-N-[2-[3-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
CID 110244009
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
1-[1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 110242149
1-[(2R)-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 92550963

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 95851358) is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CN(C)CCn1nc([C@H]2CCN(C(=O)C(C)(C)C)C2)c2nccnc21.
What is the InChIKey of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PPVXZDVVQPUDAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N6O/c1-18(2,3)17(25)23-9-6-13(12-23)14-15-16(20-8-7-19-15)24(21-14)11-10-22(4)5/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 95851358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).