3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C27H36F2N6O2 — CID 134163784

About 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163784) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 134163784
• Molecular Formula: C27H36F2N6O2
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• SMILES: CCC(F)(F)CNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C27H36F2N6O2/c1-3-27(28,29)17-31-26-30-15-23-21-9-4-18(16-34-12-10-33(2)11-13-34)14-22(21)25(37)35(24(23)32-26)19-5-7-20(36)8-6-19/h4,9,14-15,19-20,36H,3,5-8,10-13,16-17H2,1-2H3,(H,30,31,32)
• InChIKey: QTNNDKSSQGYACK-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163784) is 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

What is the SMILES notation for 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CCC(F)(F)CNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.

What is the InChIKey of 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The InChIKey is QTNNDKSSQGYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-3-27(28,29)17-31-26-30-15-23-21-9-4-18(16-34-12-10-33(2)11-13-34)14-22(21)25(37)35(24(23)32-26)19-5-7-20(36)8-6-19/h4,9,14-15,19-20,36H,3,5-8,10-13,16-17H2,1-2H3,(H,30,31,32).

What are the key properties of 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 514.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).