carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate

C26H28ClN7O3 — CID 123139156

IUPACcarbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCC(C#C)CC1
InChIInChI=1S/C26H28ClN7O3/c1-2-16-6-8-17(9-7-16)15-34-21-20(18-4-3-5-19(27)14-18)30-24(22(28)37-25(29)35)31-23(21)32-26(34)33-10-12-36-13-11-33/h1,3-5,14,16-17,28H,6-13,15H2,(H2,29,35)/b28-22-
InChIKeyBZZUKARLOJCWIZ-SLMZUGIISA-N
MW522.01 g/mol
LogP3.84
Rot. Bonds5

About carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate

carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate (PubChem CID 123139156) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
PubChem CID123139156
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Namecarbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCC(C#C)CC1
InChIInChI=1S/C26H28ClN7O3/c1-2-16-6-8-17(9-7-16)15-34-21-20(18-4-3-5-19(27)14-18)30-24(22(28)37-25(29)35)31-23(21)32-26(34)33-10-12-36-13-11-33/h1,3-5,14,16-17,28H,6-13,15H2,(H2,29,35)/b28-22-
InChIKeyBZZUKARLOJCWIZ-SLMZUGIISA-N
XLogP3.84
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
carbamoyl 6-cyclohexyl-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 144678392
carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
CID 134468617
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
CID 118558794
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
CID 134468322
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
CID 118558979
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
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-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
CID 118558581
(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

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate?
The IUPAC name of carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate (CID 123139156) is carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate.
What is the SMILES notation for carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate?
The canonical SMILES for carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(-c2cccc(Cl)c2)c2c(n1)nc(N1CCOCC1)n2CC1CCC(C#C)CC1.
What is the InChIKey of carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate?
The InChIKey is BZZUKARLOJCWIZ-SLMZUGIISA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-2-16-6-8-17(9-7-16)15-34-21-20(18-4-3-5-19(27)14-18)30-24(22(28)37-25(29)35)31-23(21)32-26(34)33-10-12-36-13-11-33/h1,3-5,14,16-17,28H,6-13,15H2,(H2,29,35)/b28-22-.
What are the key properties of carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate?
carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate has a molecular weight of 522.01 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate is sourced from PubChem (CID 123139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).