1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one

C55H67FN16O3 — CID 90775981

IUPAC1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
SMILESCCn1c(CN2CCC(N3CC(CN(C)C4CCN(Cc5nc6c(N7CCOCC7)nc(-c7c[nH]c8ccccc78)nc6n5C)CC4)CC3=O)CC2)nc2c(N3CCOCC3)nc(-n3ccc4cc(F)ccc43)nc21
InChIInChI=1S/C55H67FN16O3/c1-4-70-46(59-49-53(69-23-27-75-28-24-69)62-55(63-54(49)70)71-20-11-37-30-38(56)9-10-44(37)71)35-67-18-14-40(15-19-67)72-33-36(29-47(72)73)32-64(2)39-12-16-66(17-13-39)34-45-58-48-51(65(45)3)60-50(61-52(48)68-21-25-74-26-22-68)42-31-57-43-8-6-5-7-41(42)43/h5-11,20,30-31,36,39-40,57H,4,12-19,21-29,32-35H2,1-3H3
InChIKeyLKXRNABONWDOGA-UHFFFAOYSA-N
MW1019.25 g/mol
LogP5.84
Rot. Bonds13

About 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one

1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one (PubChem CID 90775981) has the molecular formula C55H67FN16O3 and a molecular weight of 1019.25 g/mol. Its IUPAC name is 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
PubChem CID90775981
Molecular FormulaC55H67FN16O3
Molecular Weight1019.25 g/mol
Exact Mass1018.56
IUPAC Name1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
SMILESCCn1c(CN2CCC(N3CC(CN(C)C4CCN(Cc5nc6c(N7CCOCC7)nc(-c7c[nH]c8ccccc78)nc6n5C)CC4)CC3=O)CC2)nc2c(N3CCOCC3)nc(-n3ccc4cc(F)ccc43)nc21
InChIInChI=1S/C55H67FN16O3/c1-4-70-46(59-49-53(69-23-27-75-28-24-69)62-55(63-54(49)70)71-20-11-37-30-38(56)9-10-44(37)71)35-67-18-14-40(15-19-67)72-33-36(29-47(72)73)32-64(2)39-12-16-66(17-13-39)34-45-58-48-51(65(45)3)60-50(61-52(48)68-21-25-74-26-22-68)42-31-57-43-8-6-5-7-41(42)43/h5-11,20,30-31,36,39-40,57H,4,12-19,21-29,32-35H2,1-3H3
InChIKeyLKXRNABONWDOGA-UHFFFAOYSA-N
XLogP5.84
TPSA162.89 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.25
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one (CID 90775981) is 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one is CCn1c(CN2CCC(N3CC(CN(C)C4CCN(Cc5nc6c(N7CCOCC7)nc(-c7c[nH]c8ccccc78)nc6n5C)CC4)CC3=O)CC2)nc2c(N3CCOCC3)nc(-n3ccc4cc(F)ccc43)nc21.
What is the InChIKey of 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is LKXRNABONWDOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67FN16O3/c1-4-70-46(59-49-53(69-23-27-75-28-24-69)62-55(63-54(49)70)71-20-11-37-30-38(56)9-10-44(37)71)35-67-18-14-40(15-19-67)72-33-36(29-47(72)73)32-64(2)39-12-16-66(17-13-39)34-45-58-48-51(65(45)3)60-50(61-52(48)68-21-25-74-26-22-68)42-31-57-43-8-6-5-7-41(42)43/h5-11,20,30-31,36,39-40,57H,4,12-19,21-29,32-35H2,1-3H3.
What are the key properties of 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one?
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 1019.25 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90775981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).