3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide

C28H30N6O4 — CID 147577745

IUPAC3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C28H30N6O4/c35-28(32-38-25-6-1-2-15-37-25)21-5-3-4-20(18-21)24-19-34-12-11-29-27(34)26(31-24)30-22-7-9-23(10-8-22)33-13-16-36-17-14-33/h3-5,7-12,18-19,25H,1-2,6,13-17H2,(H,30,31)(H,32,35)
InChIKeyFVUQYJUIKYUGPY-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.16
Rot. Bonds7

About 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide

3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide (PubChem CID 147577745) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide
PubChem CID147577745
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C28H30N6O4/c35-28(32-38-25-6-1-2-15-37-25)21-5-3-4-20(18-21)24-19-34-12-11-29-27(34)26(31-24)30-22-7-9-23(10-8-22)33-13-16-36-17-14-33/h3-5,7-12,18-19,25H,1-2,6,13-17H2,(H,30,31)(H,32,35)
InChIKeyFVUQYJUIKYUGPY-UHFFFAOYSA-N
XLogP4.16
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide (CID 147577745) is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide is O=C(NOC1CCCCO1)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is FVUQYJUIKYUGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c35-28(32-38-25-6-1-2-15-37-25)21-5-3-4-20(18-21)24-19-34-12-11-29-27(34)26(31-24)30-22-7-9-23(10-8-22)33-13-16-36-17-14-33/h3-5,7-12,18-19,25H,1-2,6,13-17H2,(H,30,31)(H,32,35).
What are the key properties of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide?
3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 514.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 147577745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).