ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

C27H29F3N8O4 — CID 135267910

About ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 135267910) has the molecular formula C27H29F3N8O4 and a molecular weight of 586.58 g/mol. Its IUPAC name is ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 135267910
• Molecular Formula: C27H29F3N8O4
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.23
• IUPAC Name: ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OCC)CC4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N8O4/c1-4-22(39)32-17-7-6-8-18(15-17)33-23-19(27(28,29)30)16-31-25(36-23)34-20-9-10-21(35-24(20)41-3)37-11-13-38(14-12-37)26(40)42-5-2/h4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,32,39)(H2,31,33,34,36)
• InChIKey: BOHSZJAETBBPPH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 133.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 135267910) is ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OCC)CC4)nc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is BOHSZJAETBBPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O4/c1-4-22(39)32-17-7-6-8-18(15-17)33-23-19(27(28,29)30)16-31-25(36-23)34-20-9-10-21(35-24(20)41-3)37-11-13-38(14-12-37)26(40)42-5-2/h4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,32,39)(H2,31,33,34,36).

What are the key properties of ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 135267910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).