(E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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

C63H73F3N16O6 — CID 88970848

IUPAC(E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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
SMILESC/C(=C\C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(C)Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C(C)C)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C63H73F3N16O6/c1-41(2)52(63(64,65)66)36-58(84)74-49-11-7-45(8-12-49)31-60(86)82-19-15-78(16-20-82)51-33-54(76-56(35-51)80-23-27-88-28-24-80)47-39-70-62(71-40-47)72-43(4)42(3)29-57(83)73-48-9-5-44(6-10-48)30-59(85)81-17-13-77(14-18-81)50-32-53(46-37-68-61(67)69-38-46)75-55(34-50)79-21-25-87-26-22-79/h5-12,29,32-41,43H,13-28,30-31H2,1-4H3,(H,73,83)(H,74,84)(H2,67,68,69)(H,70,71,72)/b42-29+,52-36+
InChIKeyKTRIFBYUAFPHRM-SVGSFUKHSA-N
MW1207.38 g/mol
LogP6.90
Rot. Bonds18

About (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 88970848) has the molecular formula C63H73F3N16O6 and a molecular weight of 1207.38 g/mol. Its IUPAC name is (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 CID88970848
Molecular FormulaC63H73F3N16O6
Molecular Weight1207.38 g/mol
Exact Mass1206.59
IUPAC Name(E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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
SMILESC/C(=C\C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(C)Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C(C)C)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C63H73F3N16O6/c1-41(2)52(63(64,65)66)36-58(84)74-49-11-7-45(8-12-49)31-60(86)82-19-15-78(16-20-82)51-33-54(76-56(35-51)80-23-27-88-28-24-80)47-39-70-62(71-40-47)72-43(4)42(3)29-57(83)73-48-9-5-44(6-10-48)30-59(85)81-17-13-77(14-18-81)50-32-53(46-37-68-61(67)69-38-46)75-55(34-50)79-21-25-87-26-22-79/h5-12,29,32-41,43H,13-28,30-31H2,1-4H3,(H,73,83)(H,74,84)(H2,67,68,69)(H,70,71,72)/b42-29+,52-36+
InChIKeyKTRIFBYUAFPHRM-SVGSFUKHSA-N
XLogP6.90
TPSA245.63 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.38
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 88970848) is (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 C/C(=C\C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(C)Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C(C)C)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1.
What is the InChIKey of (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 KTRIFBYUAFPHRM-SVGSFUKHSA-N. The full InChI is InChI=1S/C63H73F3N16O6/c1-41(2)52(63(64,65)66)36-58(84)74-49-11-7-45(8-12-49)31-60(86)82-19-15-78(16-20-82)51-33-54(76-56(35-51)80-23-27-88-28-24-80)47-39-70-62(71-40-47)72-43(4)42(3)29-57(83)73-48-9-5-44(6-10-48)30-59(85)81-17-13-77(14-18-81)50-32-53(46-37-68-61(67)69-38-46)75-55(34-50)79-21-25-87-26-22-79/h5-12,29,32-41,43H,13-28,30-31H2,1-4H3,(H,73,83)(H,74,84)(H2,67,68,69)(H,70,71,72)/b42-29+,52-36+.
What are the key properties of (E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 1207.38 g/mol, XLogP of 6.90, 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-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-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 88970848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).