6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one

C51H53N13O4 — CID 87454049

IUPAC6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one
SMILESCCc1c(-c2ccc3c(c2)NCCO3)nc(Nc2ccc(N3CCOCC3)cc2)c2nccn12.CCn1c(=O)[nH]c2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21
InChIInChI=1S/C26H28N6O2.C25H25N7O2/c1-2-22-24(18-3-8-23-21(17-18)27-10-14-34-23)30-25(26-28-9-11-32(22)26)29-19-4-6-20(7-5-19)31-12-15-33-16-13-31;1-2-32-22-8-3-17(15-20(22)29-25(32)33)21-16-31-10-9-26-24(31)23(28-21)27-18-4-6-19(7-5-18)30-11-13-34-14-12-30/h3-9,11,17,27H,2,10,12-16H2,1H3,(H,29,30);3-10,15-16H,2,11-14H2,1H3,(H,27,28)(H,29,33)
InChIKeyVVOLZQPVGAXLAU-UHFFFAOYSA-N
MW912.07 g/mol
LogP7.98
Rot. Bonds10

About 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one

6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one (PubChem CID 87454049) has the molecular formula C51H53N13O4 and a molecular weight of 912.07 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one
PubChem CID87454049
Molecular FormulaC51H53N13O4
Molecular Weight912.07 g/mol
Exact Mass911.43
IUPAC Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one
SMILESCCc1c(-c2ccc3c(c2)NCCO3)nc(Nc2ccc(N3CCOCC3)cc2)c2nccn12.CCn1c(=O)[nH]c2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21
InChIInChI=1S/C26H28N6O2.C25H25N7O2/c1-2-22-24(18-3-8-23-21(17-18)27-10-14-34-23)30-25(26-28-9-11-32(22)26)29-19-4-6-20(7-5-19)31-12-15-33-16-13-31;1-2-32-22-8-3-17(15-20(22)29-25(32)33)21-16-31-10-9-26-24(31)23(28-21)27-18-4-6-19(7-5-18)30-11-13-34-14-12-30/h3-9,11,17,27H,2,10,12-16H2,1H3,(H,29,30);3-10,15-16H,2,11-14H2,1H3,(H,27,28)(H,29,33)
InChIKeyVVOLZQPVGAXLAU-UHFFFAOYSA-N
XLogP7.98
TPSA168.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.07
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one (CID 87454049) is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one is CCc1c(-c2ccc3c(c2)NCCO3)nc(Nc2ccc(N3CCOCC3)cc2)c2nccn12.CCn1c(=O)[nH]c2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.
What is the InChIKey of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one?
The InChIKey is VVOLZQPVGAXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C25H25N7O2/c1-2-22-24(18-3-8-23-21(17-18)27-10-14-34-23)30-25(26-28-9-11-32(22)26)29-19-4-6-20(7-5-19)31-12-15-33-16-13-31;1-2-32-22-8-3-17(15-20(22)29-25(32)33)21-16-31-10-9-26-24(31)23(28-21)27-18-4-6-19(7-5-18)30-11-13-34-14-12-30/h3-9,11,17,27H,2,10,12-16H2,1H3,(H,29,30);3-10,15-16H,2,11-14H2,1H3,(H,27,28)(H,29,33).
What are the key properties of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one?
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one has a molecular weight of 912.07 g/mol, XLogP of 7.98, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-ethyl-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-ethyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 87454049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).