[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

C54H63N11O7 — CID 123307242

IUPAC[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)OCc3ccc(CC(C)n4ncc5c(NCc6c(C)cc(C)nc6OC)cc(-c6cccc(OCC(O)CN)c6)nc54)cc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C54H63N11O7/c1-32(2)64-51-46(28-58-64)50(23-48(61-51)39-11-9-13-43(21-39)71-31-41(67)25-56-6)63-54(68)72-29-37-16-14-36(15-17-37)19-35(5)65-52-45(27-59-65)49(57-26-44-33(3)18-34(4)60-53(44)69-7)22-47(62-52)38-10-8-12-42(20-38)70-30-40(66)24-55/h8-18,20-23,27-28,32,35,40-41,56,66-67H,19,24-26,29-31,55H2,1-7H3,(H,57,62)(H,61,63,68)
InChIKeyPOXZNOBJECZOAQ-UHFFFAOYSA-N
MW978.17 g/mol
LogP7.93
Rot. Bonds22

About [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (PubChem CID 123307242) has the molecular formula C54H63N11O7 and a molecular weight of 978.17 g/mol. Its IUPAC name is [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
PubChem CID123307242
Molecular FormulaC54H63N11O7
Molecular Weight978.17 g/mol
Exact Mass977.49
IUPAC Name[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)OCc3ccc(CC(C)n4ncc5c(NCc6c(C)cc(C)nc6OC)cc(-c6cccc(OCC(O)CN)c6)nc54)cc3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C54H63N11O7/c1-32(2)64-51-46(28-58-64)50(23-48(61-51)39-11-9-13-43(21-39)71-31-41(67)25-56-6)63-54(68)72-29-37-16-14-36(15-17-37)19-35(5)65-52-45(27-59-65)49(57-26-44-33(3)18-34(4)60-53(44)69-7)22-47(62-52)38-10-8-12-42(20-38)70-30-40(66)24-55/h8-18,20-23,27-28,32,35,40-41,56,66-67H,19,24-26,29-31,55H2,1-7H3,(H,57,62)(H,61,63,68)
InChIKeyPOXZNOBJECZOAQ-UHFFFAOYSA-N
XLogP7.93
TPSA230.87 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.17
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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 [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (CID 123307242) is [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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 [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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 [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is CNCC(O)COc1cccc(-c2cc(NC(=O)OCc3ccc(CC(C)n4ncc5c(NCc6c(C)cc(C)nc6OC)cc(-c6cccc(OCC(O)CN)c6)nc54)cc3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The InChIKey is POXZNOBJECZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63N11O7/c1-32(2)64-51-46(28-58-64)50(23-48(61-51)39-11-9-13-43(21-39)71-31-41(67)25-56-6)63-54(68)72-29-37-16-14-36(15-17-37)19-35(5)65-52-45(27-59-65)49(57-26-44-33(3)18-34(4)60-53(44)69-7)22-47(62-52)38-10-8-12-42(20-38)70-30-40(66)24-55/h8-18,20-23,27-28,32,35,40-41,56,66-67H,19,24-26,29-31,55H2,1-7H3,(H,57,62)(H,61,63,68).
What are the key properties of [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
[4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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 978.17 g/mol, XLogP of 7.93, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methylamino]pyrazolo[5,4-b]pyridin-1-yl]propyl]phenyl]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 123307242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).