1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

C51H68N10O7 — CID 130279316

IUPAC1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OC(CC(C)n5ncc6c(N(C)CC7CCOCC7)cc(-c7cccc(OCC(O)CNC)c7)nc65)C[C@@H]43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C51H68N10O7/c1-31(2)60-49-42(25-54-60)46(21-44(57-49)34-9-7-11-38(18-34)65-28-36(62)23-52-4)56-47-30-67-51-41(47)20-40(68-51)17-32(3)61-50-43(26-55-61)48(59(6)27-33-13-15-64-16-14-33)22-45(58-50)35-10-8-12-39(19-35)66-29-37(63)24-53-5/h7-12,18-19,21-22,25-26,31-33,36-37,40-41,47,51-53,62-63H,13-17,20,23-24,27-30H2,1-6H3,(H,56,57)/t32?,36?,37?,40?,41-,47+,51-/m1/s1
InChIKeyHYLANZNWUFJOAB-ONDYMEBOSA-N
MW933.17 g/mol
LogP6.07
Rot. Bonds21

About 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 130279316) has the molecular formula C51H68N10O7 and a molecular weight of 933.17 g/mol. Its IUPAC name is 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID130279316
Molecular FormulaC51H68N10O7
Molecular Weight933.17 g/mol
Exact Mass932.53
IUPAC Name1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OC(CC(C)n5ncc6c(N(C)CC7CCOCC7)cc(-c7cccc(OCC(O)CNC)c7)nc65)C[C@@H]43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C51H68N10O7/c1-31(2)60-49-42(25-54-60)46(21-44(57-49)34-9-7-11-38(18-34)65-28-36(62)23-52-4)56-47-30-67-51-41(47)20-40(68-51)17-32(3)61-50-43(26-55-61)48(59(6)27-33-13-15-64-16-14-33)22-45(58-50)35-10-8-12-39(19-35)66-29-37(63)24-53-5/h7-12,18-19,21-22,25-26,31-33,36-37,40-41,47,51-53,62-63H,13-17,20,23-24,27-30H2,1-6H3,(H,56,57)/t32?,36?,37?,40?,41-,47+,51-/m1/s1
InChIKeyHYLANZNWUFJOAB-ONDYMEBOSA-N
XLogP6.07
TPSA187.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.17
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 130279316) is 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OC(CC(C)n5ncc6c(N(C)CC7CCOCC7)cc(-c7cccc(OCC(O)CNC)c7)nc65)C[C@@H]43)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HYLANZNWUFJOAB-ONDYMEBOSA-N. The full InChI is InChI=1S/C51H68N10O7/c1-31(2)60-49-42(25-54-60)46(21-44(57-49)34-9-7-11-38(18-34)65-28-36(62)23-52-4)56-47-30-67-51-41(47)20-40(68-51)17-32(3)61-50-43(26-55-61)48(59(6)27-33-13-15-64-16-14-33)22-45(58-50)35-10-8-12-39(19-35)66-29-37(63)24-53-5/h7-12,18-19,21-22,25-26,31-33,36-37,40-41,47,51-53,62-63H,13-17,20,23-24,27-30H2,1-6H3,(H,56,57)/t32?,36?,37?,40?,41-,47+,51-/m1/s1.
What are the key properties of 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 933.17 g/mol, XLogP of 6.07, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 130279316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).