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

C56H59Cl2N15O6S2 — CID 159791391

IUPAC(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride
SMILESCCN=O.CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.Cl.Cl.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1
InChIInChI=1S/C28H28N8O3S.C26H24N6O2S.C2H5NO.2ClH/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;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-2-3-4;;/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2H2,1H3;2*1H/t18-;;;;/m1..../s1
InChIKeyYRKPNMOUKNFFNF-HHVPYRKWSA-N
MW1173.23 g/mol
LogP13.19
Rot. Bonds14

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

(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride (PubChem CID 159791391) has the molecular formula C56H59Cl2N15O6S2 and a molecular weight of 1173.23 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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride.

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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride
PubChem CID159791391
Molecular FormulaC56H59Cl2N15O6S2
Molecular Weight1173.23 g/mol
Exact Mass1171.36
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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride
SMILESCCN=O.CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.Cl.Cl.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1
InChIInChI=1S/C28H28N8O3S.C26H24N6O2S.C2H5NO.2ClH/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;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-2-3-4;;/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2H2,1H3;2*1H/t18-;;;;/m1..../s1
InChIKeyYRKPNMOUKNFFNF-HHVPYRKWSA-N
XLogP13.19
TPSA271.41 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.23
LogP ≤ 513.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride with MolForge

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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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride?
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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride (CID 159791391) is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride.
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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride?
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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride is CCN=O.CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.Cl.Cl.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.
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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride?
The InChIKey is YRKPNMOUKNFFNF-HHVPYRKWSA-N. The full InChI is InChI=1S/C28H28N8O3S.C26H24N6O2S.C2H5NO.2ClH/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;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-2-3-4;;/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2H2,1H3;2*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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride?
(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride has a molecular weight of 1173.23 g/mol, XLogP of 13.19, 14 rotatable bonds, 7 hydrogen bond donors, and 17 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;N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;nitrosoethane;dihydrochloride is sourced from PubChem (CID 159791391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).