iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one

C28H33IN5O3P — CID 142373478

About iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one

iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one (PubChem CID 142373478) has the molecular formula C28H33IN5O3P and a molecular weight of 645.48 g/mol. Its IUPAC name is iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one
• PubChem CID: 142373478
• Molecular Formula: C28H33IN5O3P
• Molecular Weight: 645.48 g/mol
• Exact Mass: 645.14
• IUPAC Name: iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one
• SMILES: CC(C)OPI.CCC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
• InChI: InChI=1S/C25H25N5O2.C3H8IOP/c1-2-23(31)19-5-3-4-18(16-19)22-17-30-11-10-26-25(30)24(28-22)27-20-6-8-21(9-7-20)29-12-14-32-15-13-29;1-3(2)5-6-4/h3-11,16-17H,2,12-15H2,1H3,(H,27,28);3,6H,1-2H3
• InChIKey: NXFUHOOJNYPZAN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.48
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one?

The IUPAC name of iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one (CID 142373478) is iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one.

What is the SMILES notation for iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one?

The canonical SMILES for iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one is CC(C)OPI.CCC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.

What is the InChIKey of iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one?

The InChIKey is NXFUHOOJNYPZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C3H8IOP/c1-2-23(31)19-5-3-4-18(16-19)22-17-30-11-10-26-25(30)24(28-22)27-20-6-8-21(9-7-20)29-12-14-32-15-13-29;1-3(2)5-6-4/h3-11,16-17H,2,12-15H2,1H3,(H,27,28);3,6H,1-2H3.

What are the key properties of iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one?

iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one has a molecular weight of 645.48 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one is sourced from PubChem (CID 142373478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).