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

C30H39ClN8O4 — CID 134468275

IUPACcarbamoyl 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
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cc(Cl)c[nH]c2=O)c2c(n1)nc(N1CCOC[C@H]1CCC/C=C\C)n2CC1CCC(C)CC1
InChIInChI=1S/C30H39ClN8O4/c1-3-4-5-6-7-21-17-42-13-12-38(21)30-37-26-24(39(30)16-19-10-8-18(2)9-11-19)23(22-14-20(31)15-34-28(22)40)35-27(36-26)25(32)43-29(33)41/h3-4,14-15,18-19,21,32H,5-13,16-17H2,1-2H3,(H2,33,41)(H,34,40)/b4-3-,32-25-/t18?,19?,21-/m1/s1
InChIKeyLOBMFHYXHAJGLD-ZVZDOQSWSA-N
MW611.15 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 134468275) has the molecular formula C30H39ClN8O4 and a molecular weight of 611.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbamoyl 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
PubChem CID134468275
Molecular FormulaC30H39ClN8O4
Molecular Weight611.15 g/mol
Exact Mass610.28
IUPAC Namecarbamoyl 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
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cc(Cl)c[nH]c2=O)c2c(n1)nc(N1CCOC[C@H]1CCC/C=C\C)n2CC1CCC(C)CC1
InChIInChI=1S/C30H39ClN8O4/c1-3-4-5-6-7-21-17-42-13-12-38(21)30-37-26-24(39(30)16-19-10-8-18(2)9-11-19)23(22-14-20(31)15-34-28(22)40)35-27(36-26)25(32)43-29(33)41/h3-4,14-15,18-19,21,32H,5-13,16-17H2,1-2H3,(H2,33,41)(H,34,40)/b4-3-,32-25-/t18?,19?,21-/m1/s1
InChIKeyLOBMFHYXHAJGLD-ZVZDOQSWSA-N
XLogP5.03
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

carbamoyl 6-cyclohexyl-7-[(4-methylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 144678392
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
5-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319691
N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
CID 123920009
carbamoyl 6-(3-chlorophenyl)-8-[cyclohexyl(methoxy)methyl]-7-[(4-ethenylcyclohexyl)methyl]purine-2-carboximidate
CID 134468617
carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate
CID 134467801
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
CID 118558794
3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819515
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
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
3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OC(N)=O)c1nc(-c2cc(Cl)c[nH]c2=O)c2c(n1)nc(N1CCOC[C@H]1CCC/C=C\C)n2CC1CCC(C)CC1.
What is the InChIKey of 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?
The InChIKey is LOBMFHYXHAJGLD-ZVZDOQSWSA-N. The full InChI is InChI=1S/C30H39ClN8O4/c1-3-4-5-6-7-21-17-42-13-12-38(21)30-37-26-24(39(30)16-19-10-8-18(2)9-11-19)23(22-14-20(31)15-34-28(22)40)35-27(36-26)25(32)43-29(33)41/h3-4,14-15,18-19,21,32H,5-13,16-17H2,1-2H3,(H2,33,41)(H,34,40)/b4-3-,32-25-/t18?,19?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.15 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134468275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).