N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C45H59ClN8O8S — CID 159526915

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1
InChIInChI=1S/C45H59ClN8O8S/c1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51)
InChIKeyVBSQBMLHPWVGHO-UHFFFAOYSA-N
MW907.53 g/mol
LogP6.48
Rot. Bonds26

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 159526915) has the molecular formula C45H59ClN8O8S and a molecular weight of 907.53 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID159526915
Molecular FormulaC45H59ClN8O8S
Molecular Weight907.53 g/mol
Exact Mass906.39
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1
InChIInChI=1S/C45H59ClN8O8S/c1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51)
InChIKeyVBSQBMLHPWVGHO-UHFFFAOYSA-N
XLogP6.48
TPSA185.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.53
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 159526915) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is VBSQBMLHPWVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59ClN8O8S/c1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 907.53 g/mol, XLogP of 6.48, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).