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

C25H28N8O4S — CID 118440342

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118440342) has the molecular formula C25H28N8O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
• PubChem CID: 118440342
• Molecular Formula: C25H28N8O4S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
• InChI: InChI=1S/C25H28N8O4S/c1-5-38(35,36)17-9-8-16(26-11-17)10-27-22-25(34)33(14(2)3)23-18(31-22)12-28-21(32-23)19-20(15-6-7-15)29-13-30-24(19)37-4/h8-9,11-15H,5-7,10H2,1-4H3,(H,27,31)
• InChIKey: FHDMUNWMIACNJV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118440342) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

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

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

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

The InChIKey is FHDMUNWMIACNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4S/c1-5-38(35,36)17-9-8-16(26-11-17)10-27-22-25(34)33(14(2)3)23-18(31-22)12-28-21(32-23)19-20(15-6-7-15)29-13-30-24(19)37-4/h8-9,11-15H,5-7,10H2,1-4H3,(H,27,31).

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 536.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118440342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).