2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C38H47ClN10O9S — CID 88570502

IUPAC2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)COCCOCCNC(=O)COCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c(O)c1C(N)=O
InChIInChI=1S/C38H47ClN10O9S/c1-23-5-4-6-25(39)34(23)47-37(54)28-20-42-38(59-28)46-29-19-30(44-24(2)43-29)49-12-10-48(11-13-49)14-16-57-21-31(50)41-9-15-56-17-18-58-22-32(51)45-26-7-8-27(55-3)33(35(26)52)36(40)53/h4-8,19-20,52H,9-18,21-22H2,1-3H3,(H2,40,53)(H,41,50)(H,45,51)(H,47,54)(H,42,43,44,46)
InChIKeyCMHZIMNDVAULMX-UHFFFAOYSA-N
MW855.37 g/mol
LogP2.94
Rot. Bonds21

About 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 88570502) has the molecular formula C38H47ClN10O9S and a molecular weight of 855.37 g/mol. Its IUPAC name is 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID88570502
Molecular FormulaC38H47ClN10O9S
Molecular Weight855.37 g/mol
Exact Mass854.29
IUPAC Name2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)COCCOCCNC(=O)COCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c(O)c1C(N)=O
InChIInChI=1S/C38H47ClN10O9S/c1-23-5-4-6-25(39)34(23)47-37(54)28-20-42-38(59-28)46-29-19-30(44-24(2)43-29)49-12-10-48(11-13-49)14-16-57-21-31(50)41-9-15-56-17-18-58-22-32(51)45-26-7-8-27(55-3)33(35(26)52)36(40)53/h4-8,19-20,52H,9-18,21-22H2,1-3H3,(H2,40,53)(H,41,50)(H,45,51)(H,47,54)(H,42,43,44,46)
InChIKeyCMHZIMNDVAULMX-UHFFFAOYSA-N
XLogP2.94
TPSA244.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.37
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 88570502) is 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is COc1ccc(NC(=O)COCCOCCNC(=O)COCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c(O)c1C(N)=O.
What is the InChIKey of 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CMHZIMNDVAULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN10O9S/c1-23-5-4-6-25(39)34(23)47-37(54)28-20-42-38(59-28)46-29-19-30(44-24(2)43-29)49-12-10-48(11-13-49)14-16-57-21-31(50)41-9-15-56-17-18-58-22-32(51)45-26-7-8-27(55-3)33(35(26)52)36(40)53/h4-8,19-20,52H,9-18,21-22H2,1-3H3,(H2,40,53)(H,41,50)(H,45,51)(H,47,54)(H,42,43,44,46).
What are the key properties of 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 855.37 g/mol, XLogP of 2.94, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 88570502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).