3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide

C72H69N15O7 — CID 139423023

IUPAC3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCOc1c(CN(C)C/C=C/C(=O)Nc2ccc(C(=O)Nc3cccc(Nc4nccc(-n5ccc6c(OCCOc7ccc(C)nc7)cccc65)n4)c3)cc2)ccc2c1ccn2-c1ccnc(Nc2cccc(NC(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2)n1
InChIInChI=1S/C72H69N15O7/c1-6-92-68-51(26-30-62-60(68)34-40-87(62)65-32-36-74-72(83-65)81-57-18-9-16-55(45-57)79-70(91)50-13-7-14-53(43-50)77-67(89)21-11-37-84(3)4)47-85(5)38-12-22-66(88)76-52-27-24-49(25-28-52)69(90)78-54-15-8-17-56(44-54)80-71-73-35-31-64(82-71)86-39-33-59-61(86)19-10-20-63(59)94-42-41-93-58-29-23-48(2)75-46-58/h7-36,39-40,43-46H,6,37-38,41-42,47H2,1-5H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,73,80,82)(H,74,81,83)/b21-11+,22-12+
InChIKeyLYNPLBBXSAKAMK-XHQRYOPUSA-N
MW1256.44 g/mol
LogP12.39
Rot. Bonds27

About 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 139423023) has the molecular formula C72H69N15O7 and a molecular weight of 1256.44 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID139423023
Molecular FormulaC72H69N15O7
Molecular Weight1256.44 g/mol
Exact Mass1255.55
IUPAC Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCOc1c(CN(C)C/C=C/C(=O)Nc2ccc(C(=O)Nc3cccc(Nc4nccc(-n5ccc6c(OCCOc7ccc(C)nc7)cccc65)n4)c3)cc2)ccc2c1ccn2-c1ccnc(Nc2cccc(NC(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2)n1
InChIInChI=1S/C72H69N15O7/c1-6-92-68-51(26-30-62-60(68)34-40-87(62)65-32-36-74-72(83-65)81-57-18-9-16-55(45-57)79-70(91)50-13-7-14-53(43-50)77-67(89)21-11-37-84(3)4)47-85(5)38-12-22-66(88)76-52-27-24-49(25-28-52)69(90)78-54-15-8-17-56(44-54)80-71-73-35-31-64(82-71)86-39-33-59-61(86)19-10-20-63(59)94-42-41-93-58-29-23-48(2)75-46-58/h7-36,39-40,43-46H,6,37-38,41-42,47H2,1-5H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,73,80,82)(H,74,81,83)/b21-11+,22-12+
InChIKeyLYNPLBBXSAKAMK-XHQRYOPUSA-N
XLogP12.39
TPSA248.94 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.44
LogP ≤ 512.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide (CID 139423023) is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide is CCOc1c(CN(C)C/C=C/C(=O)Nc2ccc(C(=O)Nc3cccc(Nc4nccc(-n5ccc6c(OCCOc7ccc(C)nc7)cccc65)n4)c3)cc2)ccc2c1ccn2-c1ccnc(Nc2cccc(NC(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2)n1.
What is the InChIKey of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is LYNPLBBXSAKAMK-XHQRYOPUSA-N. The full InChI is InChI=1S/C72H69N15O7/c1-6-92-68-51(26-30-62-60(68)34-40-87(62)65-32-36-74-72(83-65)81-57-18-9-16-55(45-57)79-70(91)50-13-7-14-53(43-50)77-67(89)21-11-37-84(3)4)47-85(5)38-12-22-66(88)76-52-27-24-49(25-28-52)69(90)78-54-15-8-17-56(44-54)80-71-73-35-31-64(82-71)86-39-33-59-61(86)19-10-20-63(59)94-42-41-93-58-29-23-48(2)75-46-58/h7-36,39-40,43-46H,6,37-38,41-42,47H2,1-5H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,73,80,82)(H,74,81,83)/b21-11+,22-12+.
What are the key properties of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1256.44 g/mol, XLogP of 12.39, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-[4-ethoxy-5-[[methyl-[(E)-4-[4-[[3-[[4-[4-[2-[(6-methyl-3-pyridinyl)oxy]ethoxy]indol-1-yl]pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxobut-2-enyl]amino]methyl]indol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 139423023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).