1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C48H64N10O6 — CID 123756655

IUPAC1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3COC(CC(C)c4cnn5c(N(C)C6CCOC6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C48H64N10O6/c1-30(2)41-24-51-57-46(21-43(53-47(41)57)32-10-8-12-38(17-32)63-28-36(59)22-49-4)56(7)35-19-40(62-27-35)16-31(3)42-25-52-58-45(55(6)34-14-15-61-26-34)20-44(54-48(42)58)33-11-9-13-39(18-33)64-29-37(60)23-50-5/h8-13,17-18,20-21,24-25,30-31,34-37,40,49-50,59-60H,14-16,19,22-23,26-29H2,1-7H3
InChIKeyBJIJPDSWKVZKRV-UHFFFAOYSA-N
MW877.10 g/mol
LogP5.16
Rot. Bonds20

About 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123756655) has the molecular formula C48H64N10O6 and a molecular weight of 877.10 g/mol. Its IUPAC name is 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123756655
Molecular FormulaC48H64N10O6
Molecular Weight877.10 g/mol
Exact Mass876.50
IUPAC Name1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3COC(CC(C)c4cnn5c(N(C)C6CCOC6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C48H64N10O6/c1-30(2)41-24-51-57-46(21-43(53-47(41)57)32-10-8-12-38(17-32)63-28-36(59)22-49-4)56(7)35-19-40(62-27-35)16-31(3)42-25-52-58-45(55(6)34-14-15-61-26-34)20-44(54-48(42)58)33-11-9-13-39(18-33)64-29-37(60)23-50-5/h8-13,17-18,20-21,24-25,30-31,34-37,40,49-50,59-60H,14-16,19,22-23,26-29H2,1-7H3
InChIKeyBJIJPDSWKVZKRV-UHFFFAOYSA-N
XLogP5.16
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.10
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

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
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 156327795
N-cyclohexyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 49791355
(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
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526698
6-(3-(2-(diethylamino)ethoxy)phenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526701
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenoxy)propan-2-ol
CID 86729279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123756655) is 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(N(C)C3COC(CC(C)c4cnn5c(N(C)C6CCOC6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BJIJPDSWKVZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N10O6/c1-30(2)41-24-51-57-46(21-43(53-47(41)57)32-10-8-12-38(17-32)63-28-36(59)22-49-4)56(7)35-19-40(62-27-35)16-31(3)42-25-52-58-45(55(6)34-14-15-61-26-34)20-44(54-48(42)58)33-11-9-13-39(18-33)64-29-37(60)23-50-5/h8-13,17-18,20-21,24-25,30-31,34-37,40,49-50,59-60H,14-16,19,22-23,26-29H2,1-7H3.
What are the key properties of 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 877.10 g/mol, XLogP of 5.16, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-[4-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-methylamino]oxolan-2-yl]propan-2-yl]-7-[methyl(oxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123756655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).