N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide

C21H21FN6O3S — CID 3219840

IUPACN-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCn1c(=O)c2c(nc(NCCNC(=O)c3cccs3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H21FN6O3S/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-3-4-7-14(13)22)20(25-17)24-10-9-23-18(29)15-8-5-11-32-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyPOIBBHYZLYLBGH-UHFFFAOYSA-N
MW456.50 g/mol
LogP1.52
Rot. Bonds7

About N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 3219840) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide
PubChem CID3219840
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC NameN-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCn1c(=O)c2c(nc(NCCNC(=O)c3cccs3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H21FN6O3S/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-3-4-7-14(13)22)20(25-17)24-10-9-23-18(29)15-8-5-11-32-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyPOIBBHYZLYLBGH-UHFFFAOYSA-N
XLogP1.52
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 22310552
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
CID 178183266
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1272659
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 25334743
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide
CID 43814397

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide (CID 3219840) is N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide is Cn1c(=O)c2c(nc(NCCNC(=O)c3cccs3)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is POIBBHYZLYLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-3-4-7-14(13)22)20(25-17)24-10-9-23-18(29)15-8-5-11-32-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3219840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).