8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one

C28H36N8OS — CID 138713164

About 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 138713164) has the molecular formula C28H36N8OS and a molecular weight of 532.72 g/mol. Its IUPAC name is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
• PubChem CID: 138713164
• Molecular Formula: C28H36N8OS
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.27
• IUPAC Name: 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
• SMILES: Cc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(SC4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1
• InChI: InChI=1S/C28H36N8OS/c1-16-23(24(20-5-6-20)32-15-31-16)25-30-14-22-27(34-25)36(17(2)19-3-4-19)28(37)26(33-22)29-13-18-9-11-35(12-10-18)38-21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33)
• InChIKey: LKIZRWPIQYJYJL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?

The IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one (CID 138713164) is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one.

What is the SMILES notation for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?

The canonical SMILES for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(SC4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1.

What is the InChIKey of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?

The InChIKey is LKIZRWPIQYJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8OS/c1-16-23(24(20-5-6-20)32-15-31-16)25-30-14-22-27(34-25)36(17(2)19-3-4-19)28(37)26(33-22)29-13-18-9-11-35(12-10-18)38-21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33).

What are the key properties of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 532.72 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 138713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).