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

C35H35N7O5 — CID 149370055

IUPAC3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide
SMILESO=C(NOC1CCCCO1)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1
InChIInChI=1S/C35H35N7O5/c43-34(38-28-9-7-24(8-10-28)35(44)40-47-31-6-1-2-19-46-31)26-5-3-4-25(22-26)30-23-42-16-15-36-33(42)32(39-30)37-27-11-13-29(14-12-27)41-17-20-45-21-18-41/h3-5,7-16,22-23,31H,1-2,6,17-21H2,(H,37,39)(H,38,43)(H,40,44)
InChIKeyYJPVFJKEXBBWCE-UHFFFAOYSA-N
MW633.71 g/mol
LogP5.42
Rot. Bonds9

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

3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide (PubChem CID 149370055) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide
PubChem CID149370055
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide
SMILESO=C(NOC1CCCCO1)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1
InChIInChI=1S/C35H35N7O5/c43-34(38-28-9-7-24(8-10-28)35(44)40-47-31-6-1-2-19-46-31)26-5-3-4-25(22-26)30-23-42-16-15-36-33(42)32(39-30)37-27-11-13-29(14-12-27)41-17-20-45-21-18-41/h3-5,7-16,22-23,31H,1-2,6,17-21H2,(H,37,39)(H,38,43)(H,40,44)
InChIKeyYJPVFJKEXBBWCE-UHFFFAOYSA-N
XLogP5.42
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide?
The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide (CID 149370055) is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide is O=C(NOC1CCCCO1)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1.
What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide?
The InChIKey is YJPVFJKEXBBWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5/c43-34(38-28-9-7-24(8-10-28)35(44)40-47-31-6-1-2-19-46-31)26-5-3-4-25(22-26)30-23-42-16-15-36-33(42)32(39-30)37-27-11-13-29(14-12-27)41-17-20-45-21-18-41/h3-5,7-16,22-23,31H,1-2,6,17-21H2,(H,37,39)(H,38,43)(H,40,44).
What are the key properties of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide?
3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide has a molecular weight of 633.71 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(oxan-2-yloxycarbamoyl)phenyl]benzamide is sourced from PubChem (CID 149370055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).