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

C25H25N5O3 — CID 25144087

IUPAC[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCC[C@H]4CO)c3)cc12
InChIInChI=1S/C25H25N5O3/c1-33-22-7-3-2-6-18(22)23-20-12-16(13-27-24(20)29-28-23)15-8-9-21(26)19(11-15)25(32)30-10-4-5-17(30)14-31/h2-3,6-9,11-13,17,31H,4-5,10,14,26H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyOTTACRFQBUYOOP-KRWDZBQOSA-N
MW443.51 g/mol
LogP3.48
Rot. Bonds5

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

[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 25144087) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID25144087
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCC[C@H]4CO)c3)cc12
InChIInChI=1S/C25H25N5O3/c1-33-22-7-3-2-6-18(22)23-20-12-16(13-27-24(20)29-28-23)15-8-9-21(26)19(11-15)25(32)30-10-4-5-17(30)14-31/h2-3,6-9,11-13,17,31H,4-5,10,14,26H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyOTTACRFQBUYOOP-KRWDZBQOSA-N
XLogP3.48
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 25144087) is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCC[C@H]4CO)c3)cc12.
What is the InChIKey of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OTTACRFQBUYOOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-33-22-7-3-2-6-18(22)23-20-12-16(13-27-24(20)29-28-23)15-8-9-21(26)19(11-15)25(32)30-10-4-5-17(30)14-31/h2-3,6-9,11-13,17,31H,4-5,10,14,26H2,1H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 443.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25144087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).