N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide

C68H57Cl2N21O5 — CID 167049450

IUPACN-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(Cc4ccc(C#Cc5ccc(NC(=O)C=C)cc5Nc5nc(Nc6cnn(Cc7ccc(NC(=O)c8ccc(NCC(=C)C=O)cc8Nc8nc(Nc9cnn(C)c9)ncc8Cl)cc7)c6)ncc5Cl)cc4)c3)cnc2C)c1
InChIInChI=1S/C68H57Cl2N21O5/c1-6-61(93)79-49-9-8-10-54(25-49)96-66-42(4)71-34-60(86-66)78-52-30-76-90(38-52)35-44-13-11-43(12-14-44)15-18-46-19-22-50(80-62(94)7-2)27-58(46)84-63-56(69)32-74-68(87-63)83-53-31-77-91(39-53)36-45-16-20-47(21-17-45)81-65(95)55-24-23-48(72-28-41(3)40-92)26-59(55)85-64-57(70)33-73-67(88-64)82-51-29-75-89(5)37-51/h6-14,16-17,19-27,29-34,37-40,72H,1-3,28,35-36H2,4-5H3,(H,78,86)(H,79,93)(H,80,94)(H,81,95)(H2,73,82,85,88)(H2,74,83,84,87)
InChIKeyZHNHIEQGVSLJKE-UHFFFAOYSA-N
MW1319.25 g/mol
LogP12.47
Rot. Bonds26

About N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide

N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide (PubChem CID 167049450) has the molecular formula C68H57Cl2N21O5 and a molecular weight of 1319.25 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide.

Molecular Properties

Compound NameN-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide
PubChem CID167049450
Molecular FormulaC68H57Cl2N21O5
Molecular Weight1319.25 g/mol
Exact Mass1317.42
IUPAC NameN-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(Cc4ccc(C#Cc5ccc(NC(=O)C=C)cc5Nc5nc(Nc6cnn(Cc7ccc(NC(=O)c8ccc(NCC(=C)C=O)cc8Nc8nc(Nc9cnn(C)c9)ncc8Cl)cc7)c6)ncc5Cl)cc4)c3)cnc2C)c1
InChIInChI=1S/C68H57Cl2N21O5/c1-6-61(93)79-49-9-8-10-54(25-49)96-66-42(4)71-34-60(86-66)78-52-30-76-90(38-52)35-44-13-11-43(12-14-44)15-18-46-19-22-50(80-62(94)7-2)27-58(46)84-63-56(69)32-74-68(87-63)83-53-31-77-91(39-53)36-45-16-20-47(21-17-45)81-65(95)55-24-23-48(72-28-41(3)40-92)26-59(55)85-64-57(70)33-73-67(88-64)82-51-29-75-89(5)37-51/h6-14,16-17,19-27,29-34,37-40,72H,1-3,28,35-36H2,4-5H3,(H,78,86)(H,79,93)(H,80,94)(H,81,95)(H2,73,82,85,88)(H2,74,83,84,87)
InChIKeyZHNHIEQGVSLJKE-UHFFFAOYSA-N
XLogP12.47
TPSA316.58 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.25
LogP ≤ 512.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280740
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163281077
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 170541331
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide (CID 167049450) is N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(Cc4ccc(C#Cc5ccc(NC(=O)C=C)cc5Nc5nc(Nc6cnn(Cc7ccc(NC(=O)c8ccc(NCC(=C)C=O)cc8Nc8nc(Nc9cnn(C)c9)ncc8Cl)cc7)c6)ncc5Cl)cc4)c3)cnc2C)c1.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide?
The InChIKey is ZHNHIEQGVSLJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57Cl2N21O5/c1-6-61(93)79-49-9-8-10-54(25-49)96-66-42(4)71-34-60(86-66)78-52-30-76-90(38-52)35-44-13-11-43(12-14-44)15-18-46-19-22-50(80-62(94)7-2)27-58(46)84-63-56(69)32-74-68(87-63)83-53-31-77-91(39-53)36-45-16-20-47(21-17-45)81-65(95)55-24-23-48(72-28-41(3)40-92)26-59(55)85-64-57(70)33-73-67(88-64)82-51-29-75-89(5)37-51/h6-14,16-17,19-27,29-34,37-40,72H,1-3,28,35-36H2,4-5H3,(H,78,86)(H,79,93)(H,80,94)(H,81,95)(H2,73,82,85,88)(H2,74,83,84,87).
What are the key properties of N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide?
N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide has a molecular weight of 1319.25 g/mol, XLogP of 12.47, 26 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide is sourced from PubChem (CID 167049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).