(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide

C59H58F2N14O6 — CID 167248006

IUPAC(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)ccc1-c1nc(N)ncc1-c1ccc(Oc2nccc(CCOc3cc(NC(=O)/C=C/CN4CCCCC4)ccc3-c3ncnc(N)c3-c3ccc(Oc4nccc(C)n4)c(F)c3)n2)c(F)c1
InChIInChI=1S/C59H58F2N14O6/c1-36-20-23-64-58(69-36)80-48-19-13-38(31-46(48)61)53-55(67-35-68-56(53)62)43-17-15-41(71-52(77)11-9-28-75-26-6-5-7-27-75)33-50(43)79-29-22-39-21-24-65-59(72-39)81-47-18-12-37(30-45(47)60)44-34-66-57(63)73-54(44)42-16-14-40(32-49(42)78-4)70-51(76)10-8-25-74(2)3/h8-21,23-24,30-35H,5-7,22,25-29H2,1-4H3,(H,70,76)(H,71,77)(H2,62,67,68)(H2,63,66,73)/b10-8+,11-9+
InChIKeyUSWIMXJPAVYTKQ-GFULKKFKSA-N
MW1097.20 g/mol
LogP9.52
Rot. Bonds21

About (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 167248006) has the molecular formula C59H58F2N14O6 and a molecular weight of 1097.20 g/mol. Its IUPAC name is (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID167248006
Molecular FormulaC59H58F2N14O6
Molecular Weight1097.20 g/mol
Exact Mass1096.46
IUPAC Name(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)ccc1-c1nc(N)ncc1-c1ccc(Oc2nccc(CCOc3cc(NC(=O)/C=C/CN4CCCCC4)ccc3-c3ncnc(N)c3-c3ccc(Oc4nccc(C)n4)c(F)c3)n2)c(F)c1
InChIInChI=1S/C59H58F2N14O6/c1-36-20-23-64-58(69-36)80-48-19-13-38(31-46(48)61)53-55(67-35-68-56(53)62)43-17-15-41(71-52(77)11-9-28-75-26-6-5-7-27-75)33-50(43)79-29-22-39-21-24-65-59(72-39)81-47-18-12-37(30-45(47)60)44-34-66-57(63)73-54(44)42-16-14-40(32-49(42)78-4)70-51(76)10-8-25-74(2)3/h8-21,23-24,30-35H,5-7,22,25-29H2,1-4H3,(H,70,76)(H,71,77)(H2,62,67,68)(H2,63,66,73)/b10-8+,11-9+
InChIKeyUSWIMXJPAVYTKQ-GFULKKFKSA-N
XLogP9.52
TPSA256.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.20
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide (CID 167248006) is (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)ccc1-c1nc(N)ncc1-c1ccc(Oc2nccc(CCOc3cc(NC(=O)/C=C/CN4CCCCC4)ccc3-c3ncnc(N)c3-c3ccc(Oc4nccc(C)n4)c(F)c3)n2)c(F)c1.
What is the InChIKey of (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is USWIMXJPAVYTKQ-GFULKKFKSA-N. The full InChI is InChI=1S/C59H58F2N14O6/c1-36-20-23-64-58(69-36)80-48-19-13-38(31-46(48)61)53-55(67-35-68-56(53)62)43-17-15-41(71-52(77)11-9-28-75-26-6-5-7-27-75)33-50(43)79-29-22-39-21-24-65-59(72-39)81-47-18-12-37(30-45(47)60)44-34-66-57(63)73-54(44)42-16-14-40(32-49(42)78-4)70-51(76)10-8-25-74(2)3/h8-21,23-24,30-35H,5-7,22,25-29H2,1-4H3,(H,70,76)(H,71,77)(H2,62,67,68)(H2,63,66,73)/b10-8+,11-9+.
What are the key properties of (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 1097.20 g/mol, XLogP of 9.52, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-[2-[4-[2-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methoxyphenyl]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethoxy]-4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 167248006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).