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

C30H27N7O2 — CID 118361758

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

N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide (PubChem CID 118361758) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
• PubChem CID: 118361758
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccccc2)c1
• InChI: InChI=1S/C30H27N7O2/c1-2-28(38)34-24-12-11-21(19-31)26(18-24)29-27(33-22-7-4-3-5-8-22)20-32-30(36-29)35-23-9-6-10-25(17-23)37-13-15-39-16-14-37/h2-12,17-18,20,33H,1,13-16H2,(H,34,38)(H,32,35,36)
• InChIKey: AWINIEHNHDDUIA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 115.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide (CID 118361758) is N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccccc2)c1.

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

The InChIKey is AWINIEHNHDDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-2-28(38)34-24-12-11-21(19-31)26(18-24)29-27(33-22-7-4-3-5-8-22)20-32-30(36-29)35-23-9-6-10-25(17-23)37-13-15-39-16-14-37/h2-12,17-18,20,33H,1,13-16H2,(H,34,38)(H,32,35,36).

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

N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide has a molecular weight of 517.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide is sourced from PubChem (CID 118361758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).