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

C41H51N11O5 — CID 123297394

IUPAC1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea
SMILESCNCC(O)COc1cccc(-c2cc(NC3CC3C(C)n3ncc4c(NC(=O)NC)cc(-c5cccc(OCC(O)CN)c5)nc43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C41H51N11O5/c1-23(2)51-39-32(19-45-51)37(15-34(48-39)25-8-7-11-30(13-25)57-22-28(54)18-43-4)47-36-14-31(36)24(3)52-40-33(20-46-52)38(50-41(55)44-5)16-35(49-40)26-9-6-10-29(12-26)56-21-27(53)17-42/h6-13,15-16,19-20,23-24,27-28,31,36,43,53-54H,14,17-18,21-22,42H2,1-5H3,(H,47,48)(H2,44,49,50,55)
InChIKeyCGPQOKJRPZYYKE-UHFFFAOYSA-N
MW777.93 g/mol
LogP4.56
Rot. Bonds17

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

1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea (PubChem CID 123297394) has the molecular formula C41H51N11O5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea
PubChem CID123297394
Molecular FormulaC41H51N11O5
Molecular Weight777.93 g/mol
Exact Mass777.41
IUPAC Name1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea
SMILESCNCC(O)COc1cccc(-c2cc(NC3CC3C(C)n3ncc4c(NC(=O)NC)cc(-c5cccc(OCC(O)CN)c5)nc43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C41H51N11O5/c1-23(2)51-39-32(19-45-51)37(15-34(48-39)25-8-7-11-30(13-25)57-22-28(54)18-43-4)47-36-14-31(36)24(3)52-40-33(20-46-52)38(50-41(55)44-5)16-35(49-40)26-9-6-10-29(12-26)56-21-27(53)17-42/h6-13,15-16,19-20,23-24,27-28,31,36,43,53-54H,14,17-18,21-22,42H2,1-5H3,(H,47,48)(H2,44,49,50,55)
InChIKeyCGPQOKJRPZYYKE-UHFFFAOYSA-N
XLogP4.56
TPSA211.55 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea with MolForge

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Related Compounds

1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
1-{5-tert-Butyl-2-[3-(2-hydroxy-ethoxy)-phenyl]-2H-pyrazol-3-yl}-3-[(1S,4R)-4-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-1,2,3,4-tetrahydro-naphthalen-1-yl]-urea
CID 71599792
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687024
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{(1S,4R)-4-[3-(4-hydroxymethyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea
CID 86687048
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(4-hydroxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 89612148
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
2-[3-[1-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159110
(2R)-1-(dimethylamino)-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 155560270
(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
CID 57335270
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-piperazin-1-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525359
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(2-(piperidin-1-yl)ethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526620

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea?
The IUPAC name of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea (CID 123297394) is 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea?
The canonical SMILES for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea is CNCC(O)COc1cccc(-c2cc(NC3CC3C(C)n3ncc4c(NC(=O)NC)cc(-c5cccc(OCC(O)CN)c5)nc43)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea?
The InChIKey is CGPQOKJRPZYYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N11O5/c1-23(2)51-39-32(19-45-51)37(15-34(48-39)25-8-7-11-30(13-25)57-22-28(54)18-43-4)47-36-14-31(36)24(3)52-40-33(20-46-52)38(50-41(55)44-5)16-35(49-40)26-9-6-10-29(12-26)56-21-27(53)17-42/h6-13,15-16,19-20,23-24,27-28,31,36,43,53-54H,14,17-18,21-22,42H2,1-5H3,(H,47,48)(H2,44,49,50,55).
What are the key properties of 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea?
1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea has a molecular weight of 777.93 g/mol, XLogP of 4.56, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea is sourced from PubChem (CID 123297394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).