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

C30H30N6O3 — CID 118361750

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

N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118361750) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118361750
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccccc2)c1
• InChI: InChI=1S/C30H30N6O3/c1-3-28(37)33-23-12-13-27(38-2)25(19-23)29-26(32-21-8-5-4-6-9-21)20-31-30(35-29)34-22-10-7-11-24(18-22)36-14-16-39-17-15-36/h3-13,18-20,32H,1,14-17H2,2H3,(H,33,37)(H,31,34,35)
• InChIKey: ZYNWEGCRPMOJNA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.60
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-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide (CID 118361750) is N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)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-methoxyphenyl]prop-2-enamide?

The InChIKey is ZYNWEGCRPMOJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-28(37)33-23-12-13-27(38-2)25(19-23)29-26(32-21-8-5-4-6-9-21)20-31-30(35-29)34-22-10-7-11-24(18-22)36-14-16-39-17-15-36/h3-13,18-20,32H,1,14-17H2,2H3,(H,33,37)(H,31,34,35).

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

N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 5.60, 9 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-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118361750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).