(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride

C28H29ClN8O3S — CID 118623515

About (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride

(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride (PubChem CID 118623515) has the molecular formula C28H29ClN8O3S and a molecular weight of 593.11 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride
• PubChem CID: 118623515
• Molecular Formula: C28H29ClN8O3S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.18
• IUPAC Name: (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride
• SMILES: CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.Cl
• InChI: InChI=1S/C28H28N8O3S.ClH/c1-2-29-28(38)36-15-5-6-18(16-36)31-25-23-21(13-14-30-24(23)34-35-25)39-19-11-9-17(10-12-19)26(37)33-27-32-20-7-3-4-8-22(20)40-27;/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35);1H/t18-;/m1./s1
• InChIKey: PUEAVWJJQKUGMK-GMUIIQOCSA-N
• XLogP: 5.64
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride?

The IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride (CID 118623515) is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride?

The canonical SMILES for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride is CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.Cl.

What is the InChIKey of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride?

The InChIKey is PUEAVWJJQKUGMK-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H28N8O3S.ClH/c1-2-29-28(38)36-15-5-6-18(16-36)31-25-23-21(13-14-30-24(23)34-35-25)39-19-11-9-17(10-12-19)26(37)33-27-32-20-7-3-4-8-22(20)40-27;/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35);1H/t18-;/m1./s1.

What are the key properties of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride?

(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 593.11 g/mol, XLogP of 5.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 118623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).