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

C19H22ClFN6O3 — CID 43814404

IUPACN-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H22ClFN6O3/c1-4-14(28)22-8-9-23-18-24-16-15(17(29)26(3)19(30)25(16)2)27(18)10-11-12(20)6-5-7-13(11)21/h5-7H,4,8-10H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyORUSRYDAQIPEGF-UHFFFAOYSA-N
MW436.88 g/mol
LogP1.21
Rot. Bonds7

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

N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide (PubChem CID 43814404) has the molecular formula C19H22ClFN6O3 and a molecular weight of 436.88 g/mol. Its IUPAC name is N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
PubChem CID43814404
Molecular FormulaC19H22ClFN6O3
Molecular Weight436.88 g/mol
Exact Mass436.14
IUPAC NameN-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H22ClFN6O3/c1-4-14(28)22-8-9-23-18-24-16-15(17(29)26(3)19(30)25(16)2)27(18)10-11-12(20)6-5-7-13(11)21/h5-7H,4,8-10H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyORUSRYDAQIPEGF-UHFFFAOYSA-N
XLogP1.21
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 51.21
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

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814402
N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide
CID 3219840
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
CID 142853742

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide (CID 43814404) is N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide is CCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide?
The InChIKey is ORUSRYDAQIPEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O3/c1-4-14(28)22-8-9-23-18-24-16-15(17(29)26(3)19(30)25(16)2)27(18)10-11-12(20)6-5-7-13(11)21/h5-7H,4,8-10H2,1-3H3,(H,22,28)(H,23,24).
What are the key properties of N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide?
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide has a molecular weight of 436.88 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide is sourced from PubChem (CID 43814404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).