3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

C106H141N27O17 — CID 158462674

About 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (PubChem CID 158462674) has the molecular formula C106H141N27O17 and a molecular weight of 2065.47 g/mol. Its IUPAC name is 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.

Molecular Properties

• Compound Name: 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
• PubChem CID: 158462674
• Molecular Formula: C106H141N27O17
• Molecular Weight: 2065.47 g/mol
• Exact Mass: 2064.10
• IUPAC Name: 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
• SMILES: CC(C)n1ncc2c(NC(=O)N(C)C)cc(-c3cccc(OCC(O)CN)c3)nc21.CCOC(=O)Nc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C.CNCC(O)COc1cccc(-c2cc(NC(=O)OC)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCCCN)c3cnn(C(C)C)c3n2)c1.COC(=O)CNc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C
• InChI: InChI=1S/C22H32N6O2.C21H28N6O3.3C21H27N5O4/c1-15(2)28-22-19(13-26-28)21(25-9-5-8-23)11-20(27-22)16-6-4-7-18(10-16)30-14-17(29)12-24-3;1-13(2)27-20-17(11-23-27)19(25-21(29)26(3)4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(28)10-22;1-13(2)26-20-17(11-23-26)19(25-21(28)29-4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(27)10-22-3;1-13(2)26-21-17(10-24-26)19(23-11-20(28)29-3)8-18(25-21)14-5-4-6-16(7-14)30-12-15(27)9-22;1-4-29-21(28)25-19-9-18(24-20-17(19)11-23-26(20)13(2)3)14-6-5-7-16(8-14)30-12-15(27)10-22/h4,6-7,10-11,13,15,17,24,29H,5,8-9,12,14,23H2,1-3H3,(H,25,27);5-9,11,13,15,28H,10,12,22H2,1-4H3,(H,24,25,29);5-9,11,13,15,22,27H,10,12H2,1-4H3,(H,24,25,28);4-8,10,13,15,27H,9,11-12,22H2,1-3H3,(H,23,25);5-9,11,13,15,27H,4,10,12,22H2,1-3H3,(H,24,25,28)
• InChIKey: HFJIUICQOOZFEG-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 588.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 43
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2065.47
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?

The IUPAC name of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (CID 158462674) is 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.

What is the SMILES notation for 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?

The canonical SMILES for 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is CC(C)n1ncc2c(NC(=O)N(C)C)cc(-c3cccc(OCC(O)CN)c3)nc21.CCOC(=O)Nc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C.CNCC(O)COc1cccc(-c2cc(NC(=O)OC)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCCCN)c3cnn(C(C)C)c3n2)c1.COC(=O)CNc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C.

What is the InChIKey of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?

The InChIKey is HFJIUICQOOZFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.C21H28N6O3.3C21H27N5O4/c1-15(2)28-22-19(13-26-28)21(25-9-5-8-23)11-20(27-22)16-6-4-7-18(10-16)30-14-17(29)12-24-3;1-13(2)27-20-17(11-23-27)19(25-21(29)26(3)4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(28)10-22;1-13(2)26-20-17(11-23-26)19(25-21(28)29-4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(27)10-22-3;1-13(2)26-21-17(10-24-26)19(23-11-20(28)29-3)8-18(25-21)14-5-4-6-16(7-14)30-12-15(27)9-22;1-4-29-21(28)25-19-9-18(24-20-17(19)11-23-26(20)13(2)3)14-6-5-7-16(8-14)30-12-15(27)10-22/h4,6-7,10-11,13,15,17,24,29H,5,8-9,12,14,23H2,1-3H3,(H,25,27);5-9,11,13,15,28H,10,12,22H2,1-4H3,(H,24,25,29);5-9,11,13,15,22,27H,10,12H2,1-4H3,(H,24,25,28);4-8,10,13,15,27H,9,11-12,22H2,1-3H3,(H,23,25);5-9,11,13,15,27H,4,10,12,22H2,1-3H3,(H,24,25,28).

What are the key properties of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?

3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate has a molecular weight of 2065.47 g/mol, XLogP of 12.60, 43 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is sourced from PubChem (CID 158462674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).