[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

C19H21N5O — CID 130423677

IUPAC[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(CN)cc3)cc12
InChIInChI=1S/C19H21N5O/c1-12-16-9-15(11-21-18(16)23-22-12)19(25)24-8-2-3-17(24)14-6-4-13(10-20)5-7-14/h4-7,9,11,17H,2-3,8,10,20H2,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyRWWAFIAKXRMDOI-KRWDZBQOSA-N
MW335.41 g/mol
LogP2.70
Rot. Bonds3

About [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 130423677) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID130423677
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(CN)cc3)cc12
InChIInChI=1S/C19H21N5O/c1-12-16-9-15(11-21-18(16)23-22-12)19(25)24-8-2-3-17(24)14-6-4-13(10-20)5-7-14/h4-7,9,11,17H,2-3,8,10,20H2,1H3,(H,21,22,23)/t17-/m0/s1
InChIKeyRWWAFIAKXRMDOI-KRWDZBQOSA-N
XLogP2.70
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423553
[2-(1H-indazol-5-yl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879473
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423609
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95342397
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 130423530
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119634595
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120741513

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (CID 130423677) is [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(CN)cc3)cc12.
What is the InChIKey of [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is RWWAFIAKXRMDOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O/c1-12-16-9-15(11-21-18(16)23-22-12)19(25)24-8-2-3-17(24)14-6-4-13(10-20)5-7-14/h4-7,9,11,17H,2-3,8,10,20H2,1H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 130423677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).