ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate

C30H35F3N8O5 — CID 145279159

About ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate

ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 145279159) has the molecular formula C30H35F3N8O5 and a molecular weight of 644.66 g/mol. Its IUPAC name is ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 145279159
• Molecular Formula: C30H35F3N8O5
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.27
• IUPAC Name: ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)COC(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.CC
• InChI: InChI=1S/C28H29F3N8O5.C2H6/c1-4-23(41)33-18-6-5-7-19(14-18)34-25-20(28(29,30)31)15-32-27(37-25)35-21-8-9-22(36-26(21)43-3)38-10-12-39(13-11-38)24(42)16-44-17(2)40;1-2/h4-9,14-15H,1,10-13,16H2,2-3H3,(H,33,41)(H2,32,34,35,37);1-2H3
• InChIKey: XEWNRAXDMXNJDM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?

The IUPAC name of ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 145279159) is ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate.

What is the SMILES notation for ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?

The canonical SMILES for ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)COC(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.CC.

What is the InChIKey of ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?

The InChIKey is XEWNRAXDMXNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O5.C2H6/c1-4-23(41)33-18-6-5-7-19(14-18)34-25-20(28(29,30)31)15-32-27(37-25)35-21-8-9-22(36-26(21)43-3)38-10-12-39(13-11-38)24(42)16-44-17(2)40;1-2/h4-9,14-15H,1,10-13,16H2,2-3H3,(H,33,41)(H2,32,34,35,37);1-2H3.

What are the key properties of ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?

ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 644.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 145279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).