carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate

C30H37ClN6O3 — CID 134468617

IUPACcarbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(C(OC)C1CCCCC1)n2CC1CCC(C=C)CC1
InChIInChI=1S/C30H37ClN6O3/c1-3-18-12-14-19(15-13-18)17-37-24-23(21-10-7-11-22(31)16-21)34-28(26(32)40-30(33)38)35-27(24)36-29(37)25(39-2)20-8-5-4-6-9-20/h3,7,10-11,16,18-20,25,32H,1,4-6,8-9,12-15,17H2,2H3,(H2,33,38)/b32-26-
InChIKeyNEYUOCCNRNMSSY-FSRJSHLRSA-N
MW565.12 g/mol
LogP6.83
Rot. Bonds8

About carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate

carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate (PubChem CID 134468617) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
PubChem CID134468617
Molecular FormulaC30H37ClN6O3
Molecular Weight565.12 g/mol
Exact Mass564.26
IUPAC Namecarbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(C(OC)C1CCCCC1)n2CC1CCC(C=C)CC1
InChIInChI=1S/C30H37ClN6O3/c1-3-18-12-14-19(15-13-18)17-37-24-23(21-10-7-11-22(31)16-21)34-28(26(32)40-30(33)38)35-27(24)36-29(37)25(39-2)20-8-5-4-6-9-20/h3,7,10-11,16,18-20,25,32H,1,4-6,8-9,12-15,17H2,2H3,(H2,33,38)/b32-26-
InChIKeyNEYUOCCNRNMSSY-FSRJSHLRSA-N
XLogP6.83
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 123139156
carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
CID 134468322
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
CID 134468685
carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate
CID 123317639
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
CID 134468686
N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
CID 144678204
(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468558
carbamoyl 6-cyclohexyl-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 144678392
carbamoyl 6-(5-chloro-2-oxo-1H-pyridin-3-yl)-8-[(3R)-3-[(Z)-hex-4-enyl]morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
CID 134468275
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate?
The IUPAC name of carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate (CID 134468617) is carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate.
What is the SMILES notation for carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate?
The canonical SMILES for carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(C(OC)C1CCCCC1)n2CC1CCC(C=C)CC1.
What is the InChIKey of carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate?
The InChIKey is NEYUOCCNRNMSSY-FSRJSHLRSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-3-18-12-14-19(15-13-18)17-37-24-23(21-10-7-11-22(31)16-21)34-28(26(32)40-30(33)38)35-27(24)36-29(37)25(39-2)20-8-5-4-6-9-20/h3,7,10-11,16,18-20,25,32H,1,4-6,8-9,12-15,17H2,2H3,(H2,33,38)/b32-26-.
What are the key properties of carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate?
carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate has a molecular weight of 565.12 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate is sourced from PubChem (CID 134468617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).