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

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

5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
CID 145439515
2-cyclopropyl-5-methyl-3-methylideneisoindol-1-one
CID 142829652
N-cycloheptyl-6-methylquinazolin-2-amine
CID 176973176
N-cyclohexyl-6-methylquinazolin-2-amine
CID 156833151
2-(2-chloro-4-methylphenyl)-3-cyclohexyl-4-methylidenequinazoline
CID 155357504
5-bromo-N-cyclohexyl-4-methylpyrimidin-2-amine
CID 115050366
N-(5-fluoropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 112703192
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 171763636
5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
CID 129292950
3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163785
N-cyclopentyl-5-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567499
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715

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).