1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H30N8O3S — CID 129088585

About 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129088585) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 129088585
• Molecular Formula: C27H30N8O3S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(C)C(=S)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)CC1
• InChI: InChI=1S/C27H30N8O3S/c1-16(2)25(39)33-7-5-18(6-8-33)35-23-19(24(36)32-27(35)37)15-28-21-4-3-20(31-22(21)23)17-13-29-26(30-14-17)34-9-11-38-12-10-34/h3-4,13-16,18H,5-12H2,1-2H3,(H,32,36,37)
• InChIKey: OKMSJPZVKAMSDI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129088585) is 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(C)C(=S)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)CC1.

What is the InChIKey of 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is OKMSJPZVKAMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-16(2)25(39)33-7-5-18(6-8-33)35-23-19(24(36)32-27(35)37)15-28-21-4-3-20(31-22(21)23)17-13-29-26(30-14-17)34-9-11-38-12-10-34/h3-4,13-16,18H,5-12H2,1-2H3,(H,32,36,37).

What are the key properties of 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 546.66 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methylpropanethioyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129088585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).