1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride

C27H38ClN5O3 — CID 87932345

IUPAC1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride
SMILESCONCc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1.Cl
InChIInChI=1S/C27H37N5O3.ClH/c1-35-28-16-19-12-14-22(15-13-19)24-29-23-25(30-24)31(17-20-8-4-2-5-9-20)27(34)32(26(23)33)18-21-10-6-3-7-11-21;/h12-15,20-21,28H,2-11,16-18H2,1H3,(H,29,30);1H
InChIKeyUMCIMBLRLMAWHA-UHFFFAOYSA-N
MW516.09 g/mol
LogP4.79
Rot. Bonds8

About 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride

1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride (PubChem CID 87932345) has the molecular formula C27H38ClN5O3 and a molecular weight of 516.09 g/mol. Its IUPAC name is 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride
PubChem CID87932345
Molecular FormulaC27H38ClN5O3
Molecular Weight516.09 g/mol
Exact Mass515.27
IUPAC Name1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride
SMILESCONCc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1.Cl
InChIInChI=1S/C27H37N5O3.ClH/c1-35-28-16-19-12-14-22(15-13-19)24-29-23-25(30-24)31(17-20-8-4-2-5-9-20)27(34)32(26(23)33)18-21-10-6-3-7-11-21;/h12-15,20-21,28H,2-11,16-18H2,1H3,(H,29,30);1H
InChIKeyUMCIMBLRLMAWHA-UHFFFAOYSA-N
XLogP4.79
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
CID 90994102
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 141267941
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 10234562
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate
CID 87902561
8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione
CID 102297585
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 59648315
1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione
CID 22244981
8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054307
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538
8-[6-(methylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054391
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892710

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride (CID 87932345) is 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride is CONCc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1.Cl.
What is the InChIKey of 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride?
The InChIKey is UMCIMBLRLMAWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3.ClH/c1-35-28-16-19-12-14-22(15-13-19)24-29-23-25(30-24)31(17-20-8-4-2-5-9-20)27(34)32(26(23)33)18-21-10-6-3-7-11-21;/h12-15,20-21,28H,2-11,16-18H2,1H3,(H,29,30);1H.
What are the key properties of 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride?
1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride has a molecular weight of 516.09 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(cyclohexylmethyl)-8-[4-[(methoxyamino)methyl]phenyl]-7H-purine-2,6-dione;hydrochloride is sourced from PubChem (CID 87932345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).