4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C28H28N8O3 — CID 141353963

About 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 141353963) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 141353963
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2N(C)C)c1
• InChI: InChI=1S/C28H28N8O3/c1-5-25(37)32-19-7-6-8-20(15-19)33-26-24(36(3)4)17-31-28(35-26)34-18-9-11-21(12-10-18)39-22-13-14-30-23(16-22)27(38)29-2/h5-17H,1H2,2-4H3,(H,29,38)(H,32,37)(H2,31,33,34,35)
• InChIKey: AAIBWWUWMZMANJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 141353963) is 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2N(C)C)c1.

What is the InChIKey of 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is AAIBWWUWMZMANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-5-25(37)32-19-7-6-8-20(15-19)33-26-24(36(3)4)17-31-28(35-26)34-18-9-11-21(12-10-18)39-22-13-14-30-23(16-22)27(38)29-2/h5-17H,1H2,2-4H3,(H,29,38)(H,32,37)(H2,31,33,34,35).

What are the key properties of 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 141353963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).