5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride

C74H72Cl4N16O8S2 — CID 162076120

IUPAC5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride
SMILESC.C.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.O=S=O.O=S=O.[Cl-]
InChIInChI=1S/C36H31ClN8O2.C30H22ClN7O.C6H10ClNO.2CH4.ClH.2O2S/c1-44(2)19-9-16-33(46)40-26-17-18-31(38-21-26)35(47)41-24-10-8-11-25(20-24)42-36-39-22-30(37)34(43-36)29-23-45(27-12-4-3-5-13-27)32-15-7-6-14-28(29)32;31-25-17-34-30(36-21-8-6-7-20(15-21)35-29(39)26-14-13-19(32)16-33-26)37-28(25)24-18-38(22-9-2-1-3-10-22)27-12-5-4-11-23(24)27;1-8(2)5-3-4-6(7)9;;;;2*1-3-2/h3-18,20-23H,19H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43);1-18H,32H2,(H,35,39)(H,34,36,37);3-4H,5H2,1-2H3;2*1H4;1H;;/b16-9+;;4-3+;;;;;
InChIKeyPVVXYIORISLDEJ-MXJIRXLSSA-N
MW1519.44 g/mol
LogP10.29
Rot. Bonds19

About 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride

5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride (PubChem CID 162076120) has the molecular formula C74H72Cl4N16O8S2 and a molecular weight of 1519.44 g/mol. Its IUPAC name is 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride.

Molecular Properties

Compound Name5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride
PubChem CID162076120
Molecular FormulaC74H72Cl4N16O8S2
Molecular Weight1519.44 g/mol
Exact Mass1516.39
IUPAC Name5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride
SMILESC.C.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.O=S=O.O=S=O.[Cl-]
InChIInChI=1S/C36H31ClN8O2.C30H22ClN7O.C6H10ClNO.2CH4.ClH.2O2S/c1-44(2)19-9-16-33(46)40-26-17-18-31(38-21-26)35(47)41-24-10-8-11-25(20-24)42-36-39-22-30(37)34(43-36)29-23-45(27-12-4-3-5-13-27)32-15-7-6-14-28(29)32;31-25-17-34-30(36-21-8-6-7-20(15-21)35-29(39)26-14-13-19(32)16-33-26)37-28(25)24-18-38(22-9-2-1-3-10-22)27-12-5-4-11-23(24)27;1-8(2)5-3-4-6(7)9;;;;2*1-3-2/h3-18,20-23H,19H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43);1-18H,32H2,(H,35,39)(H,34,36,37);3-4H,5H2,1-2H3;2*1H4;1H;;/b16-9+;;4-3+;;;;;
InChIKeyPVVXYIORISLDEJ-MXJIRXLSSA-N
XLogP10.29
TPSA317.61 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.44
LogP ≤ 510.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride with MolForge

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Related Compounds

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide
CID 118418050
(E)-N-[4-[3-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]anilino]sulfanylphenyl]-4-(dimethylamino)but-2-enamide;(E)-2-chloroprop-1-en-1-amine;(3Z)-penta-1,3-diene;prop-1-ene
CID 144611475
N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide
CID 163403966
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
(E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118034562
N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 154953444
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
CID 90101931
N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123296452
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
(E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 73294507
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
CID 163403839
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride?
The IUPAC name of 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride (CID 162076120) is 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride.
What is the SMILES notation for 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride?
The canonical SMILES for 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride is C.C.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)nc1.O=S=O.O=S=O.[Cl-].
What is the InChIKey of 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride?
The InChIKey is PVVXYIORISLDEJ-MXJIRXLSSA-N. The full InChI is InChI=1S/C36H31ClN8O2.C30H22ClN7O.C6H10ClNO.2CH4.ClH.2O2S/c1-44(2)19-9-16-33(46)40-26-17-18-31(38-21-26)35(47)41-24-10-8-11-25(20-24)42-36-39-22-30(37)34(43-36)29-23-45(27-12-4-3-5-13-27)32-15-7-6-14-28(29)32;31-25-17-34-30(36-21-8-6-7-20(15-21)35-29(39)26-14-13-19(32)16-33-26)37-28(25)24-18-38(22-9-2-1-3-10-22)27-12-5-4-11-23(24)27;1-8(2)5-3-4-6(7)9;;;;2*1-3-2/h3-18,20-23H,19H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43);1-18H,32H2,(H,35,39)(H,34,36,37);3-4H,5H2,1-2H3;2*1H4;1H;;/b16-9+;;4-3+;;;;;.
What are the key properties of 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride?
5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride has a molecular weight of 1519.44 g/mol, XLogP of 10.29, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;N-[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;methane;bis(sulfur dioxide);chloride is sourced from PubChem (CID 162076120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).