4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide

C70H82Cl2N14O6 — CID 91108533

IUPAC4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESCCC(C)(C)COCC(C)(C)CN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ncccc4CCCOCCN(C)CC=CC(=O)Nc4cccc(Nc5cc(Nc6ccc(OCc7ccccn7)c(Cl)c6)ncn5)c4)c(Cl)c3)ncn2)c1
InChIInChI=1S/C70H82Cl2N14O6/c1-8-69(2,3)46-90-47-70(4,5)45-86(7)33-15-25-68(88)84-54-23-12-21-52(38-54)80-64-42-66(78-49-76-64)82-56-27-29-62(59(72)40-56)92-44-60-50(17-13-31-74-60)18-16-35-89-36-34-85(6)32-14-24-67(87)83-53-22-11-20-51(37-53)79-63-41-65(77-48-75-63)81-55-26-28-61(58(71)39-55)91-43-57-19-9-10-30-73-57/h9-15,17,19-31,37-42,48-49H,8,16,18,32-36,43-47H2,1-7H3,(H,83,87)(H,84,88)(H2,75,77,79,81)(H2,76,78,80,82)
InChIKeyOXQNQZWPFLCPEU-UHFFFAOYSA-N
MW1286.42 g/mol
LogP14.48
Rot. Bonds36

About 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide

4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 91108533) has the molecular formula C70H82Cl2N14O6 and a molecular weight of 1286.42 g/mol. Its IUPAC name is 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID91108533
Molecular FormulaC70H82Cl2N14O6
Molecular Weight1286.42 g/mol
Exact Mass1284.59
IUPAC Name4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESCCC(C)(C)COCC(C)(C)CN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ncccc4CCCOCCN(C)CC=CC(=O)Nc4cccc(Nc5cc(Nc6ccc(OCc7ccccn7)c(Cl)c6)ncn5)c4)c(Cl)c3)ncn2)c1
InChIInChI=1S/C70H82Cl2N14O6/c1-8-69(2,3)46-90-47-70(4,5)45-86(7)33-15-25-68(88)84-54-23-12-21-52(38-54)80-64-42-66(78-49-76-64)82-56-27-29-62(59(72)40-56)92-44-60-50(17-13-31-74-60)18-16-35-89-36-34-85(6)32-14-24-67(87)83-53-22-11-20-51(37-53)79-63-41-65(77-48-75-63)81-55-26-28-61(58(71)39-55)91-43-57-19-9-10-30-73-57/h9-15,17,19-31,37-42,48-49H,8,16,18,32-36,43-47H2,1-7H3,(H,83,87)(H,84,88)(H2,75,77,79,81)(H2,76,78,80,82)
InChIKeyOXQNQZWPFLCPEU-UHFFFAOYSA-N
XLogP14.48
TPSA227.06 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.42
LogP ≤ 514.48
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 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 91108533) is 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide is CCC(C)(C)COCC(C)(C)CN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ncccc4CCCOCCN(C)CC=CC(=O)Nc4cccc(Nc5cc(Nc6ccc(OCc7ccccn7)c(Cl)c6)ncn5)c4)c(Cl)c3)ncn2)c1.
What is the InChIKey of 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is OXQNQZWPFLCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82Cl2N14O6/c1-8-69(2,3)46-90-47-70(4,5)45-86(7)33-15-25-68(88)84-54-23-12-21-52(38-54)80-64-42-66(78-49-76-64)82-56-27-29-62(59(72)40-56)92-44-60-50(17-13-31-74-60)18-16-35-89-36-34-85(6)32-14-24-67(87)83-53-22-11-20-51(37-53)79-63-41-65(77-48-75-63)81-55-26-28-61(58(71)39-55)91-43-57-19-9-10-30-73-57/h9-15,17,19-31,37-42,48-49H,8,16,18,32-36,43-47H2,1-7H3,(H,83,87)(H,84,88)(H2,75,77,79,81)(H2,76,78,80,82).
What are the key properties of 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 1286.42 g/mol, XLogP of 14.48, 36 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[[2-chloro-4-[[6-[3-[4-[[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-methylamino]but-2-enoylamino]anilino]pyrimidin-4-yl]amino]phenoxy]methyl]-3-pyridinyl]propoxy]ethyl-methylamino]-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 91108533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).