1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea

C45H62N12O5 — CID 123432431

IUPAC1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)N(C)Cc3ccc(OCC(O)CNC)cc3-c3cc(NCCCCN)c4cnn(C(C)C)c4n3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C45H62N12O5/c1-28(2)56-43-37(23-50-56)40(49-16-9-8-15-46)20-41(53-43)36-18-35(62-27-33(59)22-48-6)14-13-31(36)25-55(7)45(60)54-42-19-39(52-44-38(42)24-51-57(44)29(3)4)30-11-10-12-34(17-30)61-26-32(58)21-47-5/h10-14,17-20,23-24,28-29,32-33,47-48,58-59H,8-9,15-16,21-22,25-27,46H2,1-7H3,(H,49,53)(H,52,54,60)
InChIKeyVXTYSSSUAIUBAQ-UHFFFAOYSA-N
MW851.07 g/mol
LogP5.40
Rot. Bonds22

About 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea

1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea (PubChem CID 123432431) has the molecular formula C45H62N12O5 and a molecular weight of 851.07 g/mol. Its IUPAC name is 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea
PubChem CID123432431
Molecular FormulaC45H62N12O5
Molecular Weight851.07 g/mol
Exact Mass850.50
IUPAC Name1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)N(C)Cc3ccc(OCC(O)CNC)cc3-c3cc(NCCCCN)c4cnn(C(C)C)c4n3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C45H62N12O5/c1-28(2)56-43-37(23-50-56)40(49-16-9-8-15-46)20-41(53-43)36-18-35(62-27-33(59)22-48-6)14-13-31(36)25-55(7)45(60)54-42-19-39(52-44-38(42)24-51-57(44)29(3)4)30-11-10-12-34(17-30)61-26-32(58)21-47-5/h10-14,17-20,23-24,28-29,32-33,47-48,58-59H,8-9,15-16,21-22,25-27,46H2,1-7H3,(H,49,53)(H,52,54,60)
InChIKeyVXTYSSSUAIUBAQ-UHFFFAOYSA-N
XLogP5.40
TPSA214.79 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 55.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea?
The IUPAC name of 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea (CID 123432431) is 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea.
What is the SMILES notation for 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea?
The canonical SMILES for 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea is CNCC(O)COc1cccc(-c2cc(NC(=O)N(C)Cc3ccc(OCC(O)CNC)cc3-c3cc(NCCCCN)c4cnn(C(C)C)c4n3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea?
The InChIKey is VXTYSSSUAIUBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N12O5/c1-28(2)56-43-37(23-50-56)40(49-16-9-8-15-46)20-41(53-43)36-18-35(62-27-33(59)22-48-6)14-13-31(36)25-55(7)45(60)54-42-19-39(52-44-38(42)24-51-57(44)29(3)4)30-11-10-12-34(17-30)61-26-32(58)21-47-5/h10-14,17-20,23-24,28-29,32-33,47-48,58-59H,8-9,15-16,21-22,25-27,46H2,1-7H3,(H,49,53)(H,52,54,60).
What are the key properties of 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea?
1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea has a molecular weight of 851.07 g/mol, XLogP of 5.40, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-aminobutylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-4-[2-hydroxy-3-(methylamino)propoxy]phenyl]methyl]-3-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-methylurea is sourced from PubChem (CID 123432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).