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

C29H27FN6O2 — CID 118361590

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

N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118361590) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
• PubChem CID: 118361590
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccccc2)ccc1F
• InChI: InChI=1S/C29H27FN6O2/c1-2-27(37)34-25-17-20(11-12-24(25)30)28-26(32-21-7-4-3-5-8-21)19-31-29(35-28)33-22-9-6-10-23(18-22)36-13-15-38-16-14-36/h2-12,17-19,32H,1,13-16H2,(H,34,37)(H,31,33,35)
• InChIKey: CYXOISCHOMEWQC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (CID 118361590) is N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccccc2)ccc1F.

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

The InChIKey is CYXOISCHOMEWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-2-27(37)34-25-17-20(11-12-24(25)30)28-26(32-21-7-4-3-5-8-21)19-31-29(35-28)33-22-9-6-10-23(18-22)36-13-15-38-16-14-36/h2-12,17-19,32H,1,13-16H2,(H,34,37)(H,31,33,35).

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

N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 510.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).