1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C27H28N6O2 — CID 59473338

IUPAC1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc2C1
InChIInChI=1S/C27H28N6O2/c1-19(34)32-10-8-20-2-3-21(16-22(20)17-32)25-18-33-11-9-28-27(33)26(30-25)29-23-4-6-24(7-5-23)31-12-14-35-15-13-31/h2-7,9,11,16,18H,8,10,12-15,17H2,1H3,(H,29,30)
InChIKeyUFXMWJWVSIVHCF-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.88
Rot. Bonds4

About 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59473338) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59473338
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc2C1
InChIInChI=1S/C27H28N6O2/c1-19(34)32-10-8-20-2-3-21(16-22(20)17-32)25-18-33-11-9-28-27(33)26(30-25)29-23-4-6-24(7-5-23)31-12-14-35-15-13-31/h2-7,9,11,16,18H,8,10,12-15,17H2,1H3,(H,29,30)
InChIKeyUFXMWJWVSIVHCF-UHFFFAOYSA-N
XLogP3.88
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59473338) is 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc2C1.
What is the InChIKey of 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is UFXMWJWVSIVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19(34)32-10-8-20-2-3-21(16-22(20)17-32)25-18-33-11-9-28-27(33)26(30-25)29-23-4-6-24(7-5-23)31-12-14-35-15-13-31/h2-7,9,11,16,18H,8,10,12-15,17H2,1H3,(H,29,30).
What are the key properties of 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 468.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59473338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).