4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one

C26H26F2N6O3 — CID 162383996

IUPAC4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one
SMILESNCCOCC1CC(=O)N(c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)cc5)cnc34)cc2)C1
InChIInChI=1S/C26H26F2N6O3/c27-26(28)37-21-7-1-18(2-8-21)22-14-31-25-24(30-10-11-33(22)25)32-19-3-5-20(6-4-19)34-15-17(13-23(34)35)16-36-12-9-29/h1-8,10-11,14,17,26H,9,12-13,15-16,29H2,(H,30,32)
InChIKeyNHINPUNFEHXBBZ-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.07
Rot. Bonds10

About 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one

4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one (PubChem CID 162383996) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one
PubChem CID162383996
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one
SMILESNCCOCC1CC(=O)N(c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)cc5)cnc34)cc2)C1
InChIInChI=1S/C26H26F2N6O3/c27-26(28)37-21-7-1-18(2-8-21)22-14-31-25-24(30-10-11-33(22)25)32-19-3-5-20(6-4-19)34-15-17(13-23(34)35)16-36-12-9-29/h1-8,10-11,14,17,26H,9,12-13,15-16,29H2,(H,30,32)
InChIKeyNHINPUNFEHXBBZ-UHFFFAOYSA-N
XLogP4.07
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one (CID 162383996) is 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one is NCCOCC1CC(=O)N(c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)cc5)cnc34)cc2)C1.
What is the InChIKey of 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one?
The InChIKey is NHINPUNFEHXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c27-26(28)37-21-7-1-18(2-8-21)22-14-31-25-24(30-10-11-33(22)25)32-19-3-5-20(6-4-19)34-15-17(13-23(34)35)16-36-12-9-29/h1-8,10-11,14,17,26H,9,12-13,15-16,29H2,(H,30,32).
What are the key properties of 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one?
4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one has a molecular weight of 508.53 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxymethyl)-1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 162383996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).