(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane

C113H116F4N28O16 — CID 157291634

IUPAC(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)(CCC(=O)Nc5cccc(Oc6nc(Nc7ccc(N8CC[NH+](C)CC8)c(F)c7)nc7[nH]ccc67)c5)CC4)c(F)c3)nc3[nH]ccc23)c1.O=C(O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C52H52F2N14O4.2C26H26FN7O2.2C4H4O4.CH4/c1-4-45(69)57-33-7-5-9-37(29-33)71-49-39-15-18-55-47(39)62-52(63-49)60-36-12-14-44(42(54)32-36)67-24-27-68(3,28-25-67)26-17-46(70)58-34-8-6-10-38(30-34)72-50-40-16-19-56-48(40)61-51(64-50)59-35-11-13-43(41(53)31-35)66-22-20-65(2)21-23-66;2*1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;2*5-3(6)1-2-4(7)8;/h4-16,18-19,29-32H,1,17,20-28H2,2-3H3,(H5-,55,56,57,58,59,60,61,62,63,64,69,70);2*3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);2*1-2H,(H,5,6)(H,7,8);1H4/b;;;2*2-1-;
InChIKeyRIIXKYNBAUILOG-JDIHENRPSA-N
MW2198.34 g/mol
LogP13.74
Rot. Bonds34

About (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane

(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane (PubChem CID 157291634) has the molecular formula C113H116F4N28O16 and a molecular weight of 2198.34 g/mol. Its IUPAC name is (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane.

Molecular Properties

Compound Name(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane
PubChem CID157291634
Molecular FormulaC113H116F4N28O16
Molecular Weight2198.34 g/mol
Exact Mass2196.91
IUPAC Name(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)(CCC(=O)Nc5cccc(Oc6nc(Nc7ccc(N8CC[NH+](C)CC8)c(F)c7)nc7[nH]ccc67)c5)CC4)c(F)c3)nc3[nH]ccc23)c1.O=C(O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C52H52F2N14O4.2C26H26FN7O2.2C4H4O4.CH4/c1-4-45(69)57-33-7-5-9-37(29-33)71-49-39-15-18-55-47(39)62-52(63-49)60-36-12-14-44(42(54)32-36)67-24-27-68(3,28-25-67)26-17-46(70)58-34-8-6-10-38(30-34)72-50-40-16-19-56-48(40)61-51(64-50)59-35-11-13-43(41(53)31-35)66-22-20-65(2)21-23-66;2*1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;2*5-3(6)1-2-4(7)8;/h4-16,18-19,29-32H,1,17,20-28H2,2-3H3,(H5-,55,56,57,58,59,60,61,62,63,64,69,70);2*3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);2*1-2H,(H,5,6)(H,7,8);1H4/b;;;2*2-1-;
InChIKeyRIIXKYNBAUILOG-JDIHENRPSA-N
XLogP13.74
TPSA546.46 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002198.34
LogP ≤ 513.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane with MolForge

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Related Compounds

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane
CID 157291635
N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 90469418
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 144774441
N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 118060883
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142770919
N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 137146911
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane?
The IUPAC name of (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane (CID 157291634) is (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane.
What is the SMILES notation for (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane?
The canonical SMILES for (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane is C.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)(CCC(=O)Nc5cccc(Oc6nc(Nc7ccc(N8CC[NH+](C)CC8)c(F)c7)nc7[nH]ccc67)c5)CC4)c(F)c3)nc3[nH]ccc23)c1.O=C(O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane?
The InChIKey is RIIXKYNBAUILOG-JDIHENRPSA-N. The full InChI is InChI=1S/C52H52F2N14O4.2C26H26FN7O2.2C4H4O4.CH4/c1-4-45(69)57-33-7-5-9-37(29-33)71-49-39-15-18-55-47(39)62-52(63-49)60-36-12-14-44(42(54)32-36)67-24-27-68(3,28-25-67)26-17-46(70)58-34-8-6-10-38(30-34)72-50-40-16-19-56-48(40)61-51(64-50)59-35-11-13-43(41(53)31-35)66-22-20-65(2)21-23-66;2*1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;2*5-3(6)1-2-4(7)8;/h4-16,18-19,29-32H,1,17,20-28H2,2-3H3,(H5-,55,56,57,58,59,60,61,62,63,64,69,70);2*3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);2*1-2H,(H,5,6)(H,7,8);1H4/b;;;2*2-1-;.
What are the key properties of (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane?
(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane has a molecular weight of 2198.34 g/mol, XLogP of 13.74, 34 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane is sourced from PubChem (CID 157291634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).