5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide

C22H28ClN5O3 — CID 91355722

IUPAC5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide
SMILESCCCCCn1c(=O)n(C(C)CCCC(=O)Nc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H28ClN5O3/c1-3-4-8-14-27-19-18(25-21(23)26-19)20(30)28(22(27)31)15(2)10-9-13-17(29)24-16-11-6-5-7-12-16/h5-7,11-12,15H,3-4,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyCUPDVBLHEBKNAN-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.10
Rot. Bonds10

About 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide

5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide (PubChem CID 91355722) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide.

Molecular Properties

Compound Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide
PubChem CID91355722
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide
SMILESCCCCCn1c(=O)n(C(C)CCCC(=O)Nc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H28ClN5O3/c1-3-4-8-14-27-19-18(25-21(23)26-19)20(30)28(22(27)31)15(2)10-9-13-17(29)24-16-11-6-5-7-12-16/h5-7,11-12,15H,3-4,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyCUPDVBLHEBKNAN-UHFFFAOYSA-N
XLogP4.10
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329
N-[4-[4-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)butoxy]-3-methoxyphenyl]acetamide
CID 59405518
(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
CID 69238319
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide?
The IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide (CID 91355722) is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide.
What is the SMILES notation for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide?
The canonical SMILES for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide is CCCCCn1c(=O)n(C(C)CCCC(=O)Nc2ccccc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide?
The InChIKey is CUPDVBLHEBKNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-3-4-8-14-27-19-18(25-21(23)26-19)20(30)28(22(27)31)15(2)10-9-13-17(29)24-16-11-6-5-7-12-16/h5-7,11-12,15H,3-4,8-10,13-14H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide?
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide has a molecular weight of 445.95 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-phenylhexanamide is sourced from PubChem (CID 91355722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).