carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate

C34H40N8O3 — CID 134467801

IUPACcarbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCO[C@@H](C#C)[C@H]1c1ccccc1)n2CC1CCC(C#C)CC1
InChIInChI=1S/C34H40N8O3/c1-4-22-14-16-23(17-15-22)20-42-28-30(37-21(3)24-12-9-13-24)38-32(29(35)45-33(36)43)39-31(28)40-34(42)41-18-19-44-26(5-2)27(41)25-10-7-6-8-11-25/h1-2,6-8,10-11,21-24,26-27,35H,9,12-20H2,3H3,(H2,36,43)(H,37,38,39)/b35-29-/t21-,22?,23?,26+,27-/m1/s1
InChIKeySOIRMFSVGSYUED-YQPVDMIUSA-N
MW608.75 g/mol
LogP4.87
Rot. Bonds8

About carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate

carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate (PubChem CID 134467801) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate
PubChem CID134467801
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Namecarbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCO[C@@H](C#C)[C@H]1c1ccccc1)n2CC1CCC(C#C)CC1
InChIInChI=1S/C34H40N8O3/c1-4-22-14-16-23(17-15-22)20-42-28-30(37-21(3)24-12-9-13-24)38-32(29(35)45-33(36)43)39-31(28)40-34(42)41-18-19-44-26(5-2)27(41)25-10-7-6-8-11-25/h1-2,6-8,10-11,21-24,26-27,35H,9,12-20H2,3H3,(H2,36,43)(H,37,38,39)/b35-29-/t21-,22?,23?,26+,27-/m1/s1
InChIKeySOIRMFSVGSYUED-YQPVDMIUSA-N
XLogP4.87
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123729753
carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 123139156
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid
CID 123422091
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
CID 123413237
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283659
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
CID 144678454
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
CID 90323180

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate?
The IUPAC name of carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate (CID 134467801) is carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate.
What is the SMILES notation for carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate?
The canonical SMILES for carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCO[C@@H](C#C)[C@H]1c1ccccc1)n2CC1CCC(C#C)CC1.
What is the InChIKey of carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate?
The InChIKey is SOIRMFSVGSYUED-YQPVDMIUSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-4-22-14-16-23(17-15-22)20-42-28-30(37-21(3)24-12-9-13-24)38-32(29(35)45-33(36)43)39-31(28)40-34(42)41-18-19-44-26(5-2)27(41)25-10-7-6-8-11-25/h1-2,6-8,10-11,21-24,26-27,35H,9,12-20H2,3H3,(H2,36,43)(H,37,38,39)/b35-29-/t21-,22?,23?,26+,27-/m1/s1.
What are the key properties of carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate?
carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate has a molecular weight of 608.75 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate is sourced from PubChem (CID 134467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).