9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide

C22H29N5O2 — CID 7599565

IUPAC9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C22H29N5O2/c1-5-6-7-8-9-16-24-17(19(23)28)18-20(25-16)27(21(29)26-18)15-12-10-14(11-13-15)22(2,3)4/h10-13H,5-9H2,1-4H3,(H2,23,28)(H,26,29)
InChIKeyFDLIAAXYQQVMPQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.63
Rot. Bonds7

About 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide

9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599565) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
PubChem CID7599565
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
SMILESCCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C22H29N5O2/c1-5-6-7-8-9-16-24-17(19(23)28)18-20(25-16)27(21(29)26-18)15-12-10-14(11-13-15)22(2,3)4/h10-13H,5-9H2,1-4H3,(H2,23,28)(H,26,29)
InChIKeyFDLIAAXYQQVMPQ-UHFFFAOYSA-N
XLogP3.63
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

HC-030031
CID 1150897
8-(p-Aminobenzyl)-caffeine
CID 21552
Tcs 5861528
CID 2873523
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447076
Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-aminophenyl]ethenyl]-
CID 5378751
1,2,3,6-Tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-acetaamino]
CID 5379357
8-(4-Dimethylamino-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 12391837
2-ethyl-9-(2-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7599528
1H-Purine-2,6-dione, 8-(4-aminophenyl)-3,7-dihydro-1,3-dipropyl-
CID 11198201
8-(4-Amino-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 13525058
N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920521
N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 56666516

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide (CID 7599565) is 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide is CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C(C)(C)C)cc3)c2n1.
What is the InChIKey of 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
The InChIKey is FDLIAAXYQQVMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-5-6-7-8-9-16-24-17(19(23)28)18-20(25-16)27(21(29)26-18)15-12-10-14(11-13-15)22(2,3)4/h10-13H,5-9H2,1-4H3,(H2,23,28)(H,26,29).
What are the key properties of 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide?
9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).