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

C27H29F3N8O3 — CID 57335955

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

4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide (PubChem CID 57335955) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 57335955
• Molecular Formula: C27H29F3N8O3
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N8O3/c1-4-23(39)33-17-6-5-7-18(14-17)34-24-20(27(28,29)30)16-32-25(36-24)35-21-9-8-19(15-22(21)41-3)37-10-12-38(13-11-37)26(40)31-2/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,40)(H,33,39)(H2,32,34,35,36)
• InChIKey: QBKCKCBRLDNUCY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
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)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide (CID 57335955) is 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-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)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(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)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide?

The InChIKey is QBKCKCBRLDNUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c1-4-23(39)33-17-6-5-7-18(14-17)34-24-20(27(28,29)30)16-32-25(36-24)35-21-9-8-19(15-22(21)41-3)37-10-12-38(13-11-37)26(40)31-2/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,40)(H,33,39)(H2,32,34,35,36).

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

4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 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)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 57335955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).