N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C33H33F2N7O3 — CID 118361650

About N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361650) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361650
• Molecular Formula: C33H33F2N7O3
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F
• InChI: InChI=1S/C33H33F2N7O3/c1-2-31(43)39-28-19-22(3-9-26(28)34)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-10-27(35)30(20-24)42-13-17-45-18-14-42/h2-10,19-21,37H,1,11-18H2,(H,39,43)(H,36,38,40)
• InChIKey: IYXIPEAWCZXCRT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361650) is N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F.

What is the InChIKey of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is IYXIPEAWCZXCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-2-31(43)39-28-19-22(3-9-26(28)34)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-10-27(35)30(20-24)42-13-17-45-18-14-42/h2-10,19-21,37H,1,11-18H2,(H,39,43)(H,36,38,40).

What are the key properties of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 613.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).