6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide

C23H27ClN8O2 — CID 134468300

IUPAC6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
SMILESNC(=NN=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1
InChIInChI=1S/C23H27ClN8O2/c24-17-8-4-7-16(13-17)18-19-21(27-22(26-18)20(25)29-30-33)28-23(31-9-11-34-12-10-31)32(19)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2,(H2,25,29,33)
InChIKeyKSNFCUHJAASWOD-UHFFFAOYSA-N
MW482.98 g/mol
LogP3.95
Rot. Bonds6

About 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide

6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide (PubChem CID 134468300) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
PubChem CID134468300
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
SMILESNC(=NN=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1
InChIInChI=1S/C23H27ClN8O2/c24-17-8-4-7-16(13-17)18-19-21(27-22(26-18)20(25)29-30-33)28-23(31-9-11-34-12-10-31)32(19)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2,(H2,25,29,33)
InChIKeyKSNFCUHJAASWOD-UHFFFAOYSA-N
XLogP3.95
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 53.95
H-Bond Donors ≤ 51
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
CID 118558794
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
CID 118558979
(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
N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
CID 123920009
N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
CID 144678204
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137161973
carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
CID 134468617
3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819517

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide?
The IUPAC name of 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide (CID 134468300) is 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide.
What is the SMILES notation for 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide?
The canonical SMILES for 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide is NC(=NN=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1.
What is the InChIKey of 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide?
The InChIKey is KSNFCUHJAASWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c24-17-8-4-7-16(13-17)18-19-21(27-22(26-18)20(25)29-30-33)28-23(31-9-11-34-12-10-31)32(19)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2,(H2,25,29,33).
What are the key properties of 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide?
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide has a molecular weight of 482.98 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide is sourced from PubChem (CID 134468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).