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

C29H29N7O4S — CID 73438217

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

4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 73438217) has the molecular formula C29H29N7O4S and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 73438217
• Molecular Formula: C29H29N7O4S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.20
• IUPAC Name: 4-[4-[[5-(2-methoxyethylsulfanyl)-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)ncc2SCCOC)c1
• InChI: InChI=1S/C29H29N7O4S/c1-4-26(37)33-20-6-5-7-21(16-20)34-27-25(41-15-14-39-3)18-32-29(36-27)35-19-8-10-22(11-9-19)40-23-12-13-31-24(17-23)28(38)30-2/h4-13,16-18H,1,14-15H2,2-3H3,(H,30,38)(H,33,37)(H2,32,34,35,36)
• InChIKey: JMBZFXZHGXKBKU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 139.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 73438217) is 4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

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

The canonical SMILES for 4-[4-[[5-(2-methoxyethylsulfanyl)-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)ncc2SCCOC)c1.

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

The InChIKey is JMBZFXZHGXKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S/c1-4-26(37)33-20-6-5-7-21(16-20)34-27-25(41-15-14-39-3)18-32-29(36-27)35-19-8-10-22(11-9-19)40-23-12-13-31-24(17-23)28(38)30-2/h4-13,16-18H,1,14-15H2,2-3H3,(H,30,38)(H,33,37)(H2,32,34,35,36).

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

4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 5.37, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 73438217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).