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

C31H37F2N7O2 — CID 134163939

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

3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163939) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 134163939
• Molecular Formula: C31H37F2N7O2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.30
• IUPAC Name: 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• SMILES: CCC(F)(F)CNc1ncc2c3ccc(CN4CCN(c5ccncc5)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C31H37F2N7O2/c1-2-31(32,33)20-36-30-35-18-27-25-8-3-21(19-38-13-15-39(16-14-38)22-9-11-34-12-10-22)17-26(25)29(42)40(28(27)37-30)23-4-6-24(41)7-5-23/h3,8-12,17-18,23-24,41H,2,4-7,13-16,19-20H2,1H3,(H,35,36,37)
• InChIKey: KNFSYDAIBPJBSY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163939) is 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CCC(F)(F)CNc1ncc2c3ccc(CN4CCN(c5ccncc5)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.

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

The InChIKey is KNFSYDAIBPJBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-2-31(32,33)20-36-30-35-18-27-25-8-3-21(19-38-13-15-39(16-14-38)22-9-11-34-12-10-22)17-26(25)29(42)40(28(27)37-30)23-4-6-24(41)7-5-23/h3,8-12,17-18,23-24,41H,2,4-7,13-16,19-20H2,1H3,(H,35,36,37).

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

3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 577.68 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).