carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate

C29H33ClFN7O2 — CID 134468685

IUPACcarbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(C/C=N/C=C(/Cl)C=C)c2c(n1)nc(C(C)c1ccccc1F)n2CC1CCC(C)CC1
InChIInChI=1S/C29H33ClFN7O2/c1-4-20(30)15-34-14-13-23-24-26(36-27(35-23)25(32)40-29(33)39)37-28(18(3)21-7-5-6-8-22(21)31)38(24)16-19-11-9-17(2)10-12-19/h4-8,14-15,17-19,32H,1,9-13,16H2,2-3H3,(H2,33,39)/b20-15+,32-25-,34-14+
InChIKeyVJYLMQYKDVOOIU-WSRQPPTDSA-N
MW566.08 g/mol
LogP6.24
Rot. Bonds9

About carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate

carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate (PubChem CID 134468685) has the molecular formula C29H33ClFN7O2 and a molecular weight of 566.08 g/mol. Its IUPAC name is carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
PubChem CID134468685
Molecular FormulaC29H33ClFN7O2
Molecular Weight566.08 g/mol
Exact Mass565.24
IUPAC Namecarbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(C/C=N/C=C(/Cl)C=C)c2c(n1)nc(C(C)c1ccccc1F)n2CC1CCC(C)CC1
InChIInChI=1S/C29H33ClFN7O2/c1-4-20(30)15-34-14-13-23-24-26(36-27(35-23)25(32)40-29(33)39)37-28(18(3)21-7-5-6-8-22(21)31)38(24)16-19-11-9-17(2)10-12-19/h4-8,14-15,17-19,32H,1,9-13,16H2,2-3H3,(H2,33,39)/b20-15+,32-25-,34-14+
InChIKeyVJYLMQYKDVOOIU-WSRQPPTDSA-N
XLogP6.24
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.24
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate?
The IUPAC name of carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate (CID 134468685) is carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate.
What is the SMILES notation for carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate?
The canonical SMILES for carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(C/C=N/C=C(/Cl)C=C)c2c(n1)nc(C(C)c1ccccc1F)n2CC1CCC(C)CC1.
What is the InChIKey of carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate?
The InChIKey is VJYLMQYKDVOOIU-WSRQPPTDSA-N. The full InChI is InChI=1S/C29H33ClFN7O2/c1-4-20(30)15-34-14-13-23-24-26(36-27(35-23)25(32)40-29(33)39)37-28(18(3)21-7-5-6-8-22(21)31)38(24)16-19-11-9-17(2)10-12-19/h4-8,14-15,17-19,32H,1,9-13,16H2,2-3H3,(H2,33,39)/b20-15+,32-25-,34-14+.
What are the key properties of carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate?
carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate has a molecular weight of 566.08 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-[2-[(1E)-2-chlorobuta-1,3-dienyl]iminoethyl]-8-[1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate is sourced from PubChem (CID 134468685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).