N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide

C22H27Cl2N7O — CID 167755228

IUPACN-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)c1nc(NCCCNC(=O)C2CCC2)c2c(ncn2C)n1
InChIInChI=1S/C22H27Cl2N7O/c1-30(12-14-7-8-16(23)17(24)11-14)22-28-19(18-20(29-22)27-13-31(18)2)25-9-4-10-26-21(32)15-5-3-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,26,32)(H,25,28,29)
InChIKeyLUQTXNBVQXITSJ-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.02
Rot. Bonds9

About N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 167755228) has the molecular formula C22H27Cl2N7O and a molecular weight of 476.41 g/mol. Its IUPAC name is N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID167755228
Molecular FormulaC22H27Cl2N7O
Molecular Weight476.41 g/mol
Exact Mass475.17
IUPAC NameN-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)c1nc(NCCCNC(=O)C2CCC2)c2c(ncn2C)n1
InChIInChI=1S/C22H27Cl2N7O/c1-30(12-14-7-8-16(23)17(24)11-14)22-28-19(18-20(29-22)27-13-31(18)2)25-9-4-10-26-21(32)15-5-3-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,26,32)(H,25,28,29)
InChIKeyLUQTXNBVQXITSJ-UHFFFAOYSA-N
XLogP4.02
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide (CID 167755228) is N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide is CN(Cc1ccc(Cl)c(Cl)c1)c1nc(NCCCNC(=O)C2CCC2)c2c(ncn2C)n1.
What is the InChIKey of N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is LUQTXNBVQXITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N7O/c1-30(12-14-7-8-16(23)17(24)11-14)22-28-19(18-20(29-22)27-13-31(18)2)25-9-4-10-26-21(32)15-5-3-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,26,32)(H,25,28,29).
What are the key properties of N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 476.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-7-methylpurin-6-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 167755228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).