5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine

C23H27FN4 — CID 145439502

IUPAC5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
SMILESC=C1c2cc(C)ccc2-c2cnc(NC3CC(F)C3)nc2N1C1CCCCC1
InChIInChI=1S/C23H27FN4/c1-14-8-9-19-20(10-14)15(2)28(18-6-4-3-5-7-18)22-21(19)13-25-23(27-22)26-17-11-16(24)12-17/h8-10,13,16-18H,2-7,11-12H2,1H3,(H,25,26,27)
InChIKeyRMSJKRUWUPUWSV-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.49
Rot. Bonds3

About 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine

5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine (PubChem CID 145439502) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
PubChem CID145439502
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
SMILESC=C1c2cc(C)ccc2-c2cnc(NC3CC(F)C3)nc2N1C1CCCCC1
InChIInChI=1S/C23H27FN4/c1-14-8-9-19-20(10-14)15(2)28(18-6-4-3-5-7-18)22-21(19)13-25-23(27-22)26-17-11-16(24)12-17/h8-10,13,16-18H,2-7,11-12H2,1H3,(H,25,26,27)
InChIKeyRMSJKRUWUPUWSV-UHFFFAOYSA-N
XLogP5.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The IUPAC name of 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine (CID 145439502) is 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine.
What is the SMILES notation for 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The canonical SMILES for 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine is C=C1c2cc(C)ccc2-c2cnc(NC3CC(F)C3)nc2N1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The InChIKey is RMSJKRUWUPUWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-14-8-9-19-20(10-14)15(2)28(18-6-4-3-5-7-18)22-21(19)13-25-23(27-22)26-17-11-16(24)12-17/h8-10,13,16-18H,2-7,11-12H2,1H3,(H,25,26,27).
What are the key properties of 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine has a molecular weight of 378.50 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine is sourced from PubChem (CID 145439502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).