2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide

C43H53Cl2N13O4 — CID 175442283

IUPAC2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(NCCCCCCCCCNC(=O)COc6ccc7c(c6)CCCN7C(=O)CCl)c(Cl)cc5[nH]4)nc(C4CNCCO4)nc32)cn1
InChIInChI=1S/C43H53Cl2N13O4/c1-56-25-29(22-51-56)58-27-50-40-42(54-41(55-43(40)58)36-23-46-15-17-61-36)49-24-37-52-33-19-31(45)32(20-34(33)53-37)47-13-7-5-3-2-4-6-8-14-48-38(59)26-62-30-11-12-35-28(18-30)10-9-16-57(35)39(60)21-44/h11-12,18-20,22,25,27,36,46-47H,2-10,13-17,21,23-24,26H2,1H3,(H,48,59)(H,52,53)(H,49,54,55)
InChIKeyYKLVGQADXURVCG-UHFFFAOYSA-N
MW886.89 g/mol
LogP6.21
Rot. Bonds20

About 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide

2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide (PubChem CID 175442283) has the molecular formula C43H53Cl2N13O4 and a molecular weight of 886.89 g/mol. Its IUPAC name is 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide
PubChem CID175442283
Molecular FormulaC43H53Cl2N13O4
Molecular Weight886.89 g/mol
Exact Mass885.37
IUPAC Name2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(NCCCCCCCCCNC(=O)COc6ccc7c(c6)CCCN7C(=O)CCl)c(Cl)cc5[nH]4)nc(C4CNCCO4)nc32)cn1
InChIInChI=1S/C43H53Cl2N13O4/c1-56-25-29(22-51-56)58-27-50-40-42(54-41(55-43(40)58)36-23-46-15-17-61-36)49-24-37-52-33-19-31(45)32(20-34(33)53-37)47-13-7-5-3-2-4-6-8-14-48-38(59)26-62-30-11-12-35-28(18-30)10-9-16-57(35)39(60)21-44/h11-12,18-20,22,25,27,36,46-47H,2-10,13-17,21,23-24,26H2,1H3,(H,48,59)(H,52,53)(H,49,54,55)
InChIKeyYKLVGQADXURVCG-UHFFFAOYSA-N
XLogP6.21
TPSA194.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide?
The IUPAC name of 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide (CID 175442283) is 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide.
What is the SMILES notation for 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide?
The canonical SMILES for 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide is Cn1cc(-n2cnc3c(NCc4nc5cc(NCCCCCCCCCNC(=O)COc6ccc7c(c6)CCCN7C(=O)CCl)c(Cl)cc5[nH]4)nc(C4CNCCO4)nc32)cn1.
What is the InChIKey of 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide?
The InChIKey is YKLVGQADXURVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53Cl2N13O4/c1-56-25-29(22-51-56)58-27-50-40-42(54-41(55-43(40)58)36-23-46-15-17-61-36)49-24-37-52-33-19-31(45)32(20-34(33)53-37)47-13-7-5-3-2-4-6-8-14-48-38(59)26-62-30-11-12-35-28(18-30)10-9-16-57(35)39(60)21-44/h11-12,18-20,22,25,27,36,46-47H,2-10,13-17,21,23-24,26H2,1H3,(H,48,59)(H,52,53)(H,49,54,55).
What are the key properties of 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide?
2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide has a molecular weight of 886.89 g/mol, XLogP of 6.21, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[9-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-2-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]nonyl]acetamide is sourced from PubChem (CID 175442283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).