N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide

C81H80N20O7 — CID 130197169

IUPACN-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OCC(=C)C(=O)Nc2cc(Nc3nccc(-n4ccc5ccccc54)n3)c(OC/C=C/C(=O)Nc3cc(Nc4nccc(-n5ccc6ccccc65)n4)c(OC)cc3N3CCN(C(C)=O)CC3)cc2N2CCCCC2)cc1N1CCNCC1
InChIInChI=1S/C81H80N20O7/c1-5-76(103)86-58-47-63(91-81-85-31-25-75(94-81)101-38-28-57-18-9-12-21-66(57)101)72(51-68(58)97-39-32-82-33-40-97)108-52-53(2)78(105)88-60-48-62(90-80-84-30-24-74(93-80)100-37-27-56-17-8-11-20-65(56)100)71(50-69(60)96-34-13-6-14-35-96)107-45-15-22-77(104)87-59-46-61(70(106-4)49-67(59)98-43-41-95(42-44-98)54(3)102)89-79-83-29-23-73(92-79)99-36-26-55-16-7-10-19-64(55)99/h5,7-12,15-31,36-38,46-51,82H,1-2,6,13-14,32-35,39-45,52H2,3-4H3,(H,86,103)(H,87,104)(H,88,105)(H,83,89,92)(H,84,90,93)(H,85,91,94)/b22-15+
InChIKeyLOIPTUPIGANDTK-PXLXIMEGSA-N
MW1445.66 g/mol
LogP12.47
Rot. Bonds25

About N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide

N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide (PubChem CID 130197169) has the molecular formula C81H80N20O7 and a molecular weight of 1445.66 g/mol. Its IUPAC name is N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide
PubChem CID130197169
Molecular FormulaC81H80N20O7
Molecular Weight1445.66 g/mol
Exact Mass1444.65
IUPAC NameN-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OCC(=C)C(=O)Nc2cc(Nc3nccc(-n4ccc5ccccc54)n3)c(OC/C=C/C(=O)Nc3cc(Nc4nccc(-n5ccc6ccccc65)n4)c(OC)cc3N3CCN(C(C)=O)CC3)cc2N2CCCCC2)cc1N1CCNCC1
InChIInChI=1S/C81H80N20O7/c1-5-76(103)86-58-47-63(91-81-85-31-25-75(94-81)101-38-28-57-18-9-12-21-66(57)101)72(51-68(58)97-39-32-82-33-40-97)108-52-53(2)78(105)88-60-48-62(90-80-84-30-24-74(93-80)100-37-27-56-17-8-11-20-65(56)100)71(50-69(60)96-34-13-6-14-35-96)107-45-15-22-77(104)87-59-46-61(70(106-4)49-67(59)98-43-41-95(42-44-98)54(3)102)89-79-83-29-23-73(92-79)99-36-26-55-16-7-10-19-64(55)99/h5,7-12,15-31,36-38,46-51,82H,1-2,6,13-14,32-35,39-45,52H2,3-4H3,(H,86,103)(H,87,104)(H,88,105)(H,83,89,92)(H,84,90,93)(H,85,91,94)/b22-15+
InChIKeyLOIPTUPIGANDTK-PXLXIMEGSA-N
XLogP12.47
TPSA285.27 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.66
LogP ≤ 512.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide (CID 130197169) is N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OCC(=C)C(=O)Nc2cc(Nc3nccc(-n4ccc5ccccc54)n3)c(OC/C=C/C(=O)Nc3cc(Nc4nccc(-n5ccc6ccccc65)n4)c(OC)cc3N3CCN(C(C)=O)CC3)cc2N2CCCCC2)cc1N1CCNCC1.
What is the InChIKey of N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide?
The InChIKey is LOIPTUPIGANDTK-PXLXIMEGSA-N. The full InChI is InChI=1S/C81H80N20O7/c1-5-76(103)86-58-47-63(91-81-85-31-25-75(94-81)101-38-28-57-18-9-12-21-66(57)101)72(51-68(58)97-39-32-82-33-40-97)108-52-53(2)78(105)88-60-48-62(90-80-84-30-24-74(93-80)100-37-27-56-17-8-11-20-65(56)100)71(50-69(60)96-34-13-6-14-35-96)107-45-15-22-77(104)87-59-46-61(70(106-4)49-67(59)98-43-41-95(42-44-98)54(3)102)89-79-83-29-23-73(92-79)99-36-26-55-16-7-10-19-64(55)99/h5,7-12,15-31,36-38,46-51,82H,1-2,6,13-14,32-35,39-45,52H2,3-4H3,(H,86,103)(H,87,104)(H,88,105)(H,83,89,92)(H,84,90,93)(H,85,91,94)/b22-15+.
What are the key properties of N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide?
N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide has a molecular weight of 1445.66 g/mol, XLogP of 12.47, 25 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-4-[2-(4-acetylpiperazin-1-yl)-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyanilino]-4-oxobut-2-enoxy]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-2-piperidin-1-ylphenyl]-2-[[2-[(4-indol-1-ylpyrimidin-2-yl)amino]-5-piperazin-1-yl-4-(prop-2-enoylamino)phenoxy]methyl]prop-2-enamide is sourced from PubChem (CID 130197169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).