[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone

C18H25N5O — CID 92572077

IUPAC[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESNCCn1nc([C@H]2CCN(C(=O)C3CCCC3)C2)c2cccnc21
InChIInChI=1S/C18H25N5O/c19-8-11-23-17-15(6-3-9-20-17)16(21-23)14-7-10-22(12-14)18(24)13-4-1-2-5-13/h3,6,9,13-14H,1-2,4-5,7-8,10-12,19H2/t14-/m0/s1
InChIKeyNWXYZEASZHBOLZ-AWEZNQCLSA-N
MW327.43 g/mol
LogP1.90
Rot. Bonds4

About [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone

[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 92572077) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID92572077
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESNCCn1nc([C@H]2CCN(C(=O)C3CCCC3)C2)c2cccnc21
InChIInChI=1S/C18H25N5O/c19-8-11-23-17-15(6-3-9-20-17)16(21-23)14-7-10-22(12-14)18(24)13-4-1-2-5-13/h3,6,9,13-14H,1-2,4-5,7-8,10-12,19H2/t14-/m0/s1
InChIKeyNWXYZEASZHBOLZ-AWEZNQCLSA-N
XLogP1.90
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550481
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
N-[2-[3-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242203
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone
CID 98136217
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92556502
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110242237
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550477
N-[2-[3-[(3R)-1-acetylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]cyclohexanecarboxamide
CID 92548855

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone (CID 92572077) is [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone is NCCn1nc([C@H]2CCN(C(=O)C3CCCC3)C2)c2cccnc21.
What is the InChIKey of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is NWXYZEASZHBOLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O/c19-8-11-23-17-15(6-3-9-20-17)16(21-23)14-7-10-22(12-14)18(24)13-4-1-2-5-13/h3,6,9,13-14H,1-2,4-5,7-8,10-12,19H2/t14-/m0/s1.
What are the key properties of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 327.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 92572077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).