2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one

C27H28N8O5S — CID 118440452

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one (PubChem CID 118440452) has the molecular formula C27H28N8O5S and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one
• PubChem CID: 118440452
• Molecular Formula: C27H28N8O5S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCCC3=O)c2=O)nc1
• InChI: InChI=1S/C27H28N8O5S/c1-3-41(38,39)17-10-9-16(28-12-17)11-29-24-27(37)35(19-5-4-6-20(19)36)25-18(33-24)13-30-23(34-25)21-22(15-7-8-15)31-14-32-26(21)40-2/h9-10,12-15,19H,3-8,11H2,1-2H3,(H,29,33)
• InChIKey: ZHABTMQFLQHGCH-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 171.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one (CID 118440452) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCCC3=O)c2=O)nc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one?

The InChIKey is ZHABTMQFLQHGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O5S/c1-3-41(38,39)17-10-9-16(28-12-17)11-29-24-27(37)35(19-5-4-6-20(19)36)25-18(33-24)13-30-23(34-25)21-22(15-7-8-15)31-14-32-26(21)40-2/h9-10,12-15,19H,3-8,11H2,1-2H3,(H,29,33).

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one has a molecular weight of 576.64 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one is sourced from PubChem (CID 118440452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).