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

C23H26F2N4 — CID 145439515

IUPAC5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
SMILESC=C1c2cc(C)ccc2-c2cnc(NC3CC(F)(F)C3)nc2N1C1CCCCC1
InChIInChI=1S/C23H26F2N4/c1-14-8-9-18-19(10-14)15(2)29(17-6-4-3-5-7-17)21-20(18)13-26-22(28-21)27-16-11-23(24,25)12-16/h8-10,13,16-17H,2-7,11-12H2,1H3,(H,26,27,28)
InChIKeyUJKIETYALFHOPB-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.79
Rot. Bonds3

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

5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine (PubChem CID 145439515) has the molecular formula C23H26F2N4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
PubChem CID145439515
Molecular FormulaC23H26F2N4
Molecular Weight396.49 g/mol
Exact Mass396.21
IUPAC Name5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
SMILESC=C1c2cc(C)ccc2-c2cnc(NC3CC(F)(F)C3)nc2N1C1CCCCC1
InChIInChI=1S/C23H26F2N4/c1-14-8-9-18-19(10-14)15(2)29(17-6-4-3-5-7-17)21-20(18)13-26-22(28-21)27-16-11-23(24,25)12-16/h8-10,13,16-17H,2-7,11-12H2,1H3,(H,26,27,28)
InChIKeyUJKIETYALFHOPB-UHFFFAOYSA-N
XLogP5.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-cyclohexyl-N-(3-fluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine
CID 145439502
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
8-cyclopentyl-5-methyl-7-methylidene-N-(5-piperidin-4-yl-2-pyridinyl)-6-prop-1-en-2-ylpyrido[2,3-d]pyrimidin-2-amine
CID 155036428
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715
2-(2-chloro-4-methylphenyl)-3-cyclohexyl-4-methylidenequinazoline
CID 155357504
2-N,4-N-dicyclohexyl-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 123184269
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
5-bromo-N-cyclohexyl-4-methylpyrimidin-2-amine
CID 115050366
N-cyclopentyl-5-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567499

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The IUPAC name of 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine (CID 145439515) is 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine.
What is the SMILES notation for 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The canonical SMILES for 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine is C=C1c2cc(C)ccc2-c2cnc(NC3CC(F)(F)C3)nc2N1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
The InChIKey is UJKIETYALFHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4/c1-14-8-9-18-19(10-14)15(2)29(17-6-4-3-5-7-17)21-20(18)13-26-22(28-21)27-16-11-23(24,25)12-16/h8-10,13,16-17H,2-7,11-12H2,1H3,(H,26,27,28).
What are the key properties of 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine?
5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine has a molecular weight of 396.49 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-N-(3,3-difluorocyclobutyl)-8-methyl-6-methylidenepyrimido[4,5-c]isoquinolin-3-amine is sourced from PubChem (CID 145439515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).