(E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

C63H70F6N16O6 — CID 88970843

About (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

(E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (PubChem CID 88970843) has the molecular formula C63H70F6N16O6 and a molecular weight of 1261.35 g/mol. Its IUPAC name is (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
• PubChem CID: 88970843
• Molecular Formula: C63H70F6N16O6
• Molecular Weight: 1261.35 g/mol
• Exact Mass: 1260.56
• IUPAC Name: (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
• SMILES: CC(Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C(C)C)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1)/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C63H70F6N16O6/c1-40(2)50(62(64,65)66)34-56(86)76-46-8-4-42(5-9-46)28-58(88)85-18-14-81(15-19-85)49-31-53(79-55(33-49)83-22-26-91-27-23-83)45-38-73-61(74-39-45)75-41(3)51(63(67,68)69)35-57(87)77-47-10-6-43(7-11-47)29-59(89)84-16-12-80(13-17-84)48-30-52(44-36-71-60(70)72-37-44)78-54(32-48)82-20-24-90-25-21-82/h4-11,30-41H,12-29H2,1-3H3,(H,76,86)(H,77,87)(H2,70,71,72)(H,73,74,75)/b50-34+,51-35-
• InChIKey: GIXWYBJCGPOPMG-MZSDPLFRSA-N
• XLogP: 7.44
• TPSA: 245.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.35
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The IUPAC name of (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (CID 88970843) is (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The canonical SMILES for (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is CC(Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C(C)C)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1)/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.

What is the InChIKey of (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The InChIKey is GIXWYBJCGPOPMG-MZSDPLFRSA-N. The full InChI is InChI=1S/C63H70F6N16O6/c1-40(2)50(62(64,65)66)34-56(86)76-46-8-4-42(5-9-46)28-58(88)85-18-14-81(15-19-85)49-31-53(79-55(33-49)83-22-26-91-27-23-83)45-38-73-61(74-39-45)75-41(3)51(63(67,68)69)35-57(87)77-47-10-6-43(7-11-47)29-59(89)84-16-12-80(13-17-84)48-30-52(44-36-71-60(70)72-37-44)78-54(32-48)82-20-24-90-25-21-82/h4-11,30-41H,12-29H2,1-3H3,(H,76,86)(H,77,87)(H2,70,71,72)(H,73,74,75)/b50-34+,51-35-.

What are the key properties of (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

(E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide has a molecular weight of 1261.35 g/mol, XLogP of 7.44, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is sourced from PubChem (CID 88970843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).