N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide

C42H38ClN17O3S3 — CID 168959664

About N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide

N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide (PubChem CID 168959664) has the molecular formula C42H38ClN17O3S3 and a molecular weight of 960.54 g/mol. Its IUPAC name is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 168959664
• Molecular Formula: C42H38ClN17O3S3
• Molecular Weight: 960.54 g/mol
• Exact Mass: 959.22
• IUPAC Name: N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide
• SMILES: NCCNc1nc(SCc2cn(CCOCCNC(=O)c3cnc(/N=N/c4c(-c5ccccc5)[nH]n(-c5nc(-c6ccccc6)cs5)c4=O)s3)nn2)nc2c1nnn2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C42H38ClN17O3S3/c43-29-13-11-26(12-14-29)22-59-37-35(53-57-59)36(45-16-15-44)49-41(50-37)64-24-30-23-58(56-51-30)18-20-63-19-17-46-38(61)32-21-47-40(66-32)54-52-34-33(28-9-5-2-6-10-28)55-60(39(34)62)42-48-31(25-65-42)27-7-3-1-4-8-27/h1-14,21,23,25,55H,15-20,22,24,44H2,(H,46,61)(H,45,49,50)/b54-52+
• InChIKey: WCQVWYNSLUALDE-LTVAWKPISA-N
• XLogP: 6.77
• TPSA: 251.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.54
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide (CID 168959664) is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide is NCCNc1nc(SCc2cn(CCOCCNC(=O)c3cnc(/N=N/c4c(-c5ccccc5)[nH]n(-c5nc(-c6ccccc6)cs5)c4=O)s3)nn2)nc2c1nnn2Cc1ccc(Cl)cc1.

What is the InChIKey of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WCQVWYNSLUALDE-LTVAWKPISA-N. The full InChI is InChI=1S/C42H38ClN17O3S3/c43-29-13-11-26(12-14-29)22-59-37-35(53-57-59)36(45-16-15-44)49-41(50-37)64-24-30-23-58(56-51-30)18-20-63-19-17-46-38(61)32-21-47-40(66-32)54-52-34-33(28-9-5-2-6-10-28)55-60(39(34)62)42-48-31(25-65-42)27-7-3-1-4-8-27/h1-14,21,23,25,55H,15-20,22,24,44H2,(H,46,61)(H,45,49,50)/b54-52+.

What are the key properties of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 960.54 g/mol, XLogP of 6.77, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]triazol-1-yl]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168959664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).