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

C29H26ClFN6O2 — CID 118361461

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

N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361461) has the molecular formula C29H26ClFN6O2 and a molecular weight of 545.02 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361461
• Molecular Formula: C29H26ClFN6O2
• Molecular Weight: 545.02 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2cccc(F)c2)c1
• InChI: InChI=1S/C29H26ClFN6O2/c1-2-27(38)34-22-9-10-25(30)24(17-22)28-26(33-20-6-3-5-19(31)15-20)18-32-29(36-28)35-21-7-4-8-23(16-21)37-11-13-39-14-12-37/h2-10,15-18,33H,1,11-14H2,(H,34,38)(H,32,35,36)
• InChIKey: RPRBXKKDUVXSDJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.02
LogP ≤ 5	6.38
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-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361461) is N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2cccc(F)c2)c1.

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

The InChIKey is RPRBXKKDUVXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O2/c1-2-27(38)34-22-9-10-25(30)24(17-22)28-26(33-20-6-3-5-19(31)15-20)18-32-29(36-28)35-21-7-4-8-23(16-21)37-11-13-39-14-12-37/h2-10,15-18,33H,1,11-14H2,(H,34,38)(H,32,35,36).

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

N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 545.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).