[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C27H29N5O3 — CID 25143953

About [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 25143953) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• PubChem CID: 25143953
• Molecular Formula: C27H29N5O3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.23
• IUPAC Name: [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cc(C)c(N)c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)cc12
• InChI: InChI=1S/C27H29N5O3/c1-15-9-18(10-21(24(15)28)27(33)32-13-16(2)35-17(3)14-32)19-11-22-25(30-31-26(22)29-12-19)20-7-5-6-8-23(20)34-4/h5-12,16-17H,13-14,28H2,1-4H3,(H,29,30,31)/t16-,17+
• InChIKey: SFXOINGGVAUCTP-CALCHBBNSA-N
• XLogP: 4.44
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 25143953) is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

What is the SMILES notation for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The canonical SMILES for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cc(C)c(N)c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)cc12.

What is the InChIKey of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The InChIKey is SFXOINGGVAUCTP-CALCHBBNSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-15-9-18(10-21(24(15)28)27(33)32-13-16(2)35-17(3)14-32)19-11-22-25(30-31-26(22)29-12-19)20-7-5-6-8-23(20)34-4/h5-12,16-17H,13-14,28H2,1-4H3,(H,29,30,31)/t16-,17+.

What are the key properties of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 471.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 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]-3-methylphenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 25143953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).