4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide

C29H28FN7O3 — CID 171457586

About 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide

4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 171457586) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
• PubChem CID: 171457586
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)N(C)C(C)C)c4)cc3)ncc2F)c1
• InChI: InChI=1S/C29H28FN7O3/c1-5-26(38)33-20-7-6-8-21(15-20)34-27-24(30)17-32-29(36-27)35-19-9-11-22(12-10-19)40-23-13-14-31-25(16-23)28(39)37(4)18(2)3/h5-18H,1H2,2-4H3,(H,33,38)(H2,32,34,35,36)
• InChIKey: IQJPSYXENYENKT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.90
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 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide (CID 171457586) is 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide.

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

The canonical SMILES for 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)N(C)C(C)C)c4)cc3)ncc2F)c1.

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

The InChIKey is IQJPSYXENYENKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-5-26(38)33-20-7-6-8-21(15-20)34-27-24(30)17-32-29(36-27)35-19-9-11-22(12-10-19)40-23-13-14-31-25(16-23)28(39)37(4)18(2)3/h5-18H,1H2,2-4H3,(H,33,38)(H2,32,34,35,36).

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

4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 171457586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).