N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide

C21H25ClN6O3 — CID 43814402

IUPACN-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
SMILESCn1c(=O)c2c(nc(NCCNC(=O)C3CCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(25-17)24-11-10-23-18(29)14-4-3-5-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeySUHALBPEMVXZJP-UHFFFAOYSA-N
MW444.92 g/mol
LogP1.46
Rot. Bonds7

About N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide

N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide (PubChem CID 43814402) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
PubChem CID43814402
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC NameN-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
SMILESCn1c(=O)c2c(nc(NCCNC(=O)C3CCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(25-17)24-11-10-23-18(29)14-4-3-5-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeySUHALBPEMVXZJP-UHFFFAOYSA-N
XLogP1.46
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide (CID 43814402) is N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide is Cn1c(=O)c2c(nc(NCCNC(=O)C3CCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide?
The InChIKey is SUHALBPEMVXZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(25-17)24-11-10-23-18(29)14-4-3-5-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide?
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide has a molecular weight of 444.92 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 43814402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).