4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide

C27H28F3N7O4 — CID 57335813

About 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide

4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide (PubChem CID 57335813) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 57335813
• Molecular Formula: C27H28F3N7O4
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.22
• IUPAC Name: 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H28F3N7O4/c1-4-23(38)33-17-6-5-7-19(14-17)41-24-20(27(28,29)30)16-32-25(35-24)34-21-9-8-18(15-22(21)40-3)36-10-12-37(13-11-36)26(39)31-2/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,39)(H,33,38)(H,32,34,35)
• InChIKey: OZBXOHUAVAGHLZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.63
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-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide (CID 57335813) is 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The InChIKey is OZBXOHUAVAGHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-4-23(38)33-17-6-5-7-19(14-17)41-24-20(27(28,29)30)16-32-25(35-24)34-21-9-8-18(15-22(21)40-3)36-10-12-37(13-11-36)26(39)31-2/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,39)(H,33,38)(H,32,34,35).

What are the key properties of 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 57335813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).