7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione

C18H21ClFN5O3 — CID 126476368

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H21ClFN5O3/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)21-8-5-9-28-3)10-11-12(19)6-4-7-13(11)20/h4,6-7H,5,8-10H2,1-3H3,(H,21,22)
InChIKeyFCFNNFKSGZNZKP-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.72
Rot. Bonds7

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 126476368) has the molecular formula C18H21ClFN5O3 and a molecular weight of 409.85 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID126476368
Molecular FormulaC18H21ClFN5O3
Molecular Weight409.85 g/mol
Exact Mass409.13
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H21ClFN5O3/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)21-8-5-9-28-3)10-11-12(19)6-4-7-13(11)20/h4,6-7H,5,8-10H2,1-3H3,(H,21,22)
InChIKeyFCFNNFKSGZNZKP-UHFFFAOYSA-N
XLogP1.72
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868
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
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 126476368) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione is COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is FCFNNFKSGZNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O3/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)21-8-5-9-28-3)10-11-12(19)6-4-7-13(11)20/h4,6-7H,5,8-10H2,1-3H3,(H,21,22).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 409.85 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 126476368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).