N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide

C₂₉H₂₉FN₆O₃ — CID 154987259

About N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide

N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 154987259) has the molecular formula C₂₉H₂₉FN₆O₃ and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
• PubChem CID: 154987259
• Molecular Formula: C₂₉H₂₉FN₆O₃
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2NC2=CCCC=C2)ccc1F
• InChI: InChI=1S/C29H29FN6O3/c1-2-27(38)34-23-16-19(8-10-22(23)30)28-24(32-20-6-4-3-5-7-20)18-31-29(35-28)33-21-9-11-26(37)25(17-21)36-12-14-39-15-13-36/h2,4,6-11,16-18,32,37H,1,3,5,12-15H2,(H,34,38)(H,31,33,35)
• InChIKey: JCISQCOFAOWDPG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (CID 154987259) is N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2NC2=CCCC=C2)ccc1F.

What is the InChIKey of N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?

The InChIKey is JCISQCOFAOWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-2-27(38)34-23-16-19(8-10-22(23)30)28-24(32-20-6-4-3-5-7-20)18-31-29(35-28)33-21-9-11-26(37)25(17-21)36-12-14-39-15-13-36/h2,4,6-11,16-18,32,37H,1,3,5,12-15H2,(H,34,38)(H,31,33,35).

What are the key properties of N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?

N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 528.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 154987259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154987259 — identifiers, structure, computed properties (public domain)

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