3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea

C43H58N12O5 — CID 130279422

About 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea

3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea (PubChem CID 130279422) has the molecular formula C43H58N12O5 and a molecular weight of 823.02 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-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea
• PubChem CID: 130279422
• Molecular Formula: C43H58N12O5
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.47
• IUPAC Name: 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCCN)c3cnn(C(C)CCN(C)C(=O)Nc4cc(-c5cccc(OCC(O)CN)c5)nc5c4cnn5C(C)C)c3n2)c1
• InChI: InChI=1S/C43H58N12O5/c1-27(2)54-41-36(24-48-54)40(20-38(50-41)30-10-7-11-33(18-30)59-25-31(56)21-45)52-43(58)53(5)16-13-28(3)55-42-35(23-49-55)39(47-15-8-14-44)19-37(51-42)29-9-6-12-34(17-29)60-26-32(57)22-46-4/h6-7,9-12,17-20,23-24,27-28,31-32,46,56-57H,8,13-16,21-22,25-26,44-45H2,1-5H3,(H,47,51)(H,50,52,58)
• InChIKey: WCKQODMCNMEGPT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 228.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea?

The IUPAC name of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea (CID 130279422) is 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea.

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-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea?

The canonical SMILES for 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea is CNCC(O)COc1cccc(-c2cc(NCCCN)c3cnn(C(C)CCN(C)C(=O)Nc4cc(-c5cccc(OCC(O)CN)c5)nc5c4cnn5C(C)C)c3n2)c1.

What is the InChIKey of 3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea?

The InChIKey is WCKQODMCNMEGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N12O5/c1-27(2)54-41-36(24-48-54)40(20-38(50-41)30-10-7-11-33(18-30)59-25-31(56)21-45)52-43(58)53(5)16-13-28(3)55-42-35(23-49-55)39(47-15-8-14-44)19-37(51-42)29-9-6-12-34(17-29)60-26-32(57)22-46-4/h6-7,9-12,17-20,23-24,27-28,31-32,46,56-57H,8,13-16,21-22,25-26,44-45H2,1-5H3,(H,47,51)(H,50,52,58).

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-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea?

3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea has a molecular weight of 823.02 g/mol, XLogP of 4.62, 21 rotatable bonds, 7 hydrogen bond donors, and 15 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-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea is sourced from PubChem (CID 130279422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).