N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C29H28ClFN6O2 — CID 154987247

About N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 154987247) has the molecular formula C29H28ClFN6O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 154987247
• Molecular Formula: C29H28ClFN6O2
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2NC2C=C(F)C=CC2)ccc1Cl
• InChI: InChI=1S/C29H28ClFN6O2/c1-2-27(38)35-25-15-19(9-10-24(25)30)28-26(33-21-6-3-5-20(31)16-21)18-32-29(36-28)34-22-7-4-8-23(17-22)37-11-13-39-14-12-37/h2-5,7-10,15-18,21,33H,1,6,11-14H2,(H,35,38)(H,32,34,36)
• InChIKey: AZIYUOICYSQIAG-UHFFFAOYSA-N
• XLogP: 6.10
• 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	547.03
LogP ≤ 5	6.10
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-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 154987247) is N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2NC2C=C(F)C=CC2)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is AZIYUOICYSQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-2-27(38)35-25-15-19(9-10-24(25)30)28-26(33-21-6-3-5-20(31)16-21)18-32-29(36-28)34-22-7-4-8-23(17-22)37-11-13-39-14-12-37/h2-5,7-10,15-18,21,33H,1,6,11-14H2,(H,35,38)(H,32,34,36).

What are the key properties of N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 547.03 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[5-[(3-fluorocyclohexa-2,4-dien-1-yl)amino]-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154987247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).