tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate

C39H55ClN12O8S — CID 169409988

IUPACtert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCOCCOCC(=O)N(CCCN=[N+]=[N-])CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C39H55ClN12O8S/c1-27-8-6-9-29(40)35(27)48-36(55)30-25-43-37(61-30)47-31-24-32(46-28(2)45-31)51-17-15-50(16-18-51)19-21-59-38(56)42-12-20-57-22-23-58-26-33(53)52(13-7-11-44-49-41)14-10-34(54)60-39(3,4)5/h6,8-9,24-25H,7,10-23,26H2,1-5H3,(H,42,56)(H,48,55)(H,43,45,46,47)
InChIKeyKQYUNOPHLIHUSO-UHFFFAOYSA-N
MW887.46 g/mol
LogP5.34
Rot. Bonds23

About tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate

tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate (PubChem CID 169409988) has the molecular formula C39H55ClN12O8S and a molecular weight of 887.46 g/mol. Its IUPAC name is tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate
PubChem CID169409988
Molecular FormulaC39H55ClN12O8S
Molecular Weight887.46 g/mol
Exact Mass886.37
IUPAC Nametert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCOCCOCC(=O)N(CCCN=[N+]=[N-])CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C39H55ClN12O8S/c1-27-8-6-9-29(40)35(27)48-36(55)30-25-43-37(61-30)47-31-24-32(46-28(2)45-31)51-17-15-50(16-18-51)19-21-59-38(56)42-12-20-57-22-23-58-26-33(53)52(13-7-11-44-49-41)14-10-34(54)60-39(3,4)5/h6,8-9,24-25H,7,10-23,26H2,1-5H3,(H,42,56)(H,48,55)(H,43,45,46,47)
InChIKeyKQYUNOPHLIHUSO-UHFFFAOYSA-N
XLogP5.34
TPSA238.44 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.46
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dasatinib
CID 3062316
N-(2-chloro-6-methylphenyl)-2-(6-(3-morpholinopropylamino)pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11283174
N-(2-chloro-6-methylphenyl)-2-(6-(2-hydroxyethylamino)-2-methylpyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11407465
N-(2-Chloro-6-methylphenyl)-2-(2-methyl-6-(3-morpholinopropyl)-pyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11466196
N-(2-chloro-6-methylphenyl)-2-(6-morpholinopyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11487256
Dasatinib Monohydrate
CID 11540687
N-(2-chloro-6-methylphenyl)-2-(2-methyl-6-morpholinopyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11775143
2-((6-(4-Acryloylpiperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)-thiazole-5-carboxamide (3l)
CID 77461252
Methyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3a)
CID 126961579
Dasatinib Ethyl Carbamate Analog
CID 126961580
Isopropyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3c)
CID 126961581
Allyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3d)
CID 126961582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate (CID 169409988) is tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCOCCOCC(=O)N(CCCN=[N+]=[N-])CCC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate?
The InChIKey is KQYUNOPHLIHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55ClN12O8S/c1-27-8-6-9-29(40)35(27)48-36(55)30-25-43-37(61-30)47-31-24-32(46-28(2)45-31)51-17-15-50(16-18-51)19-21-59-38(56)42-12-20-57-22-23-58-26-33(53)52(13-7-11-44-49-41)14-10-34(54)60-39(3,4)5/h6,8-9,24-25H,7,10-23,26H2,1-5H3,(H,42,56)(H,48,55)(H,43,45,46,47).
What are the key properties of tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate?
tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate has a molecular weight of 887.46 g/mol, XLogP of 5.34, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-azidopropyl-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxycarbonylamino]ethoxy]ethoxy]acetyl]amino]propanoate is sourced from PubChem (CID 169409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).