2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one

C55H68N14O3 — CID 175280950

IUPAC2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(CNC)C(=O)C(CNC)N4CCC(c5nnc(-c6ccc(Cc7c(CC)nn8c(C)cc(C)nc78)cc6)o5)CC4)CC3)o2)cc1
InChIInChI=1S/C55H68N14O3/c1-9-45-43(50-58-33(3)27-35(5)68(50)64-45)29-37-11-15-39(16-12-37)52-60-62-54(71-52)41-19-23-66(24-20-41)47(31-56-7)49(70)48(32-57-8)67-25-21-42(22-26-67)55-63-61-53(72-55)40-17-13-38(14-18-40)30-44-46(10-2)65-69-36(6)28-34(4)59-51(44)69/h11-18,27-28,41-42,47-48,56-57H,9-10,19-26,29-32H2,1-8H3
InChIKeyAREKENZOGPNJDG-UHFFFAOYSA-N
MW973.24 g/mol
LogP7.22
Rot. Bonds18

About 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one

2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one (PubChem CID 175280950) has the molecular formula C55H68N14O3 and a molecular weight of 973.24 g/mol. Its IUPAC name is 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one
PubChem CID175280950
Molecular FormulaC55H68N14O3
Molecular Weight973.24 g/mol
Exact Mass972.56
IUPAC Name2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(CNC)C(=O)C(CNC)N4CCC(c5nnc(-c6ccc(Cc7c(CC)nn8c(C)cc(C)nc78)cc6)o5)CC4)CC3)o2)cc1
InChIInChI=1S/C55H68N14O3/c1-9-45-43(50-58-33(3)27-35(5)68(50)64-45)29-37-11-15-39(16-12-37)52-60-62-54(71-52)41-19-23-66(24-20-41)47(31-56-7)49(70)48(32-57-8)67-25-21-42(22-26-67)55-63-61-53(72-55)40-17-13-38(14-18-40)30-44-46(10-2)65-69-36(6)28-34(4)59-51(44)69/h11-18,27-28,41-42,47-48,56-57H,9-10,19-26,29-32H2,1-8H3
InChIKeyAREKENZOGPNJDG-UHFFFAOYSA-N
XLogP7.22
TPSA185.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.24
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one?
The IUPAC name of 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one (CID 175280950) is 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one?
The canonical SMILES for 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one is CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(CNC)C(=O)C(CNC)N4CCC(c5nnc(-c6ccc(Cc7c(CC)nn8c(C)cc(C)nc78)cc6)o5)CC4)CC3)o2)cc1.
What is the InChIKey of 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one?
The InChIKey is AREKENZOGPNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N14O3/c1-9-45-43(50-58-33(3)27-35(5)68(50)64-45)29-37-11-15-39(16-12-37)52-60-62-54(71-52)41-19-23-66(24-20-41)47(31-56-7)49(70)48(32-57-8)67-25-21-42(22-26-67)55-63-61-53(72-55)40-17-13-38(14-18-40)30-44-46(10-2)65-69-36(6)28-34(4)59-51(44)69/h11-18,27-28,41-42,47-48,56-57H,9-10,19-26,29-32H2,1-8H3.
What are the key properties of 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one?
2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one has a molecular weight of 973.24 g/mol, XLogP of 7.22, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1,5-bis(methylamino)pentan-3-one is sourced from PubChem (CID 175280950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).