4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide

C72H63Cl3F2N18O12 — CID 123253734

IUPAC4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)NC)n2)c(F)cc1OCC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(F)cc1OCC(C)=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c1
InChIInChI=1S/C72H63Cl3F2N18O12/c1-9-58(96)83-53-31-50(88-70-79-33-42(73)64(91-70)85-47-20-13-10-17-39(47)61(99)67(102)78-3)45(76)29-56(53)106-26-16-23-59(97)84-54-32-51(89-71-80-34-43(74)65(92-71)86-48-21-14-11-18-40(48)62(100)68(103)94(4)5)46(77)30-57(54)107-36-37(2)27-60(98)82-38-24-25-55(105-8)52(28-38)90-72-81-35-44(75)66(93-72)87-49-22-15-12-19-41(49)63(101)69(104)95(6)7/h9-25,27-35H,1,26,36H2,2-8H3,(H,78,102)(H,82,98)(H,83,96)(H,84,97)(H2,79,85,88,91)(H2,80,86,89,92)(H2,81,87,90,93)
InChIKeyWSDVXGHFYLAOQB-UHFFFAOYSA-N
MW1516.76 g/mol
LogP11.90
Rot. Bonds31

About 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide

4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide (PubChem CID 123253734) has the molecular formula C72H63Cl3F2N18O12 and a molecular weight of 1516.76 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide
PubChem CID123253734
Molecular FormulaC72H63Cl3F2N18O12
Molecular Weight1516.76 g/mol
Exact Mass1514.39
IUPAC Name4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)NC)n2)c(F)cc1OCC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(F)cc1OCC(C)=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c1
InChIInChI=1S/C72H63Cl3F2N18O12/c1-9-58(96)83-53-31-50(88-70-79-33-42(73)64(91-70)85-47-20-13-10-17-39(47)61(99)67(102)78-3)45(76)29-56(53)106-26-16-23-59(97)84-54-32-51(89-71-80-34-43(74)65(92-71)86-48-21-14-11-18-40(48)62(100)68(103)94(4)5)46(77)30-57(54)107-36-37(2)27-60(98)82-38-24-25-55(105-8)52(28-38)90-72-81-35-44(75)66(93-72)87-49-22-15-12-19-41(49)63(101)69(104)95(6)7/h9-25,27-35H,1,26,36H2,2-8H3,(H,78,102)(H,82,98)(H,83,96)(H,84,97)(H2,79,85,88,91)(H2,80,86,89,92)(H2,81,87,90,93)
InChIKeyWSDVXGHFYLAOQB-UHFFFAOYSA-N
XLogP11.90
TPSA385.44 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.76
LogP ≤ 511.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide with MolForge

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Related Compounds

Ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate
CID 164619517
2-[5-Chloro-4-(2-fluoro-6-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid ethyl ester
CID 53317402
2-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-5-chloro-pyrimidin-4-ylamino]-3-fluoro-n-methyl-benzamide
CID 53323973
2-[5-Chloro-2-(9-ethyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-pyrimidin-4-ylamino]-3-fluoro-n-methyl-benzamide
CID 53326881
2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129282027
US9783524, Example 74
CID 87055351
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155517127
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 155523032
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155528659
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155561484
1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide
CID 164609915
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 164610960

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide?
The IUPAC name of 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide (CID 123253734) is 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)NC)n2)c(F)cc1OCC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(F)cc1OCC(C)=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c1.
What is the InChIKey of 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide?
The InChIKey is WSDVXGHFYLAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63Cl3F2N18O12/c1-9-58(96)83-53-31-50(88-70-79-33-42(73)64(91-70)85-47-20-13-10-17-39(47)61(99)67(102)78-3)45(76)29-56(53)106-26-16-23-59(97)84-54-32-51(89-71-80-34-43(74)65(92-71)86-48-21-14-11-18-40(48)62(100)68(103)94(4)5)46(77)30-57(54)107-36-37(2)27-60(98)82-38-24-25-55(105-8)52(28-38)90-72-81-35-44(75)66(93-72)87-49-22-15-12-19-41(49)63(101)69(104)95(6)7/h9-25,27-35H,1,26,36H2,2-8H3,(H,78,102)(H,82,98)(H,83,96)(H,84,97)(H2,79,85,88,91)(H2,80,86,89,92)(H2,81,87,90,93).
What are the key properties of 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide?
4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide has a molecular weight of 1516.76 g/mol, XLogP of 11.90, 31 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 123253734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).