8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C26H29FN8O3S — CID 139437605

About 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 139437605) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
• PubChem CID: 139437605
• Molecular Formula: C26H29FN8O3S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.21
• IUPAC Name: 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
• SMILES: CC[C@@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2c(CF)nc(-c3c(C)ncnc3C3CC3)nc21
• InChI: InChI=1S/C26H29FN8O3S/c1-5-14(2)35-25-22(33-24(26(35)36)29-11-17-8-9-18(12-28-17)39(4,37)38)19(10-27)32-23(34-25)20-15(3)30-13-31-21(20)16-6-7-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,29,33)/t14-/m1/s1
• InChIKey: COWSOOHRJDXFHY-CQSZACIVSA-N
• XLogP: 3.68
• TPSA: 145.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?

The IUPAC name of 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 139437605) is 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

What is the SMILES notation for 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?

The canonical SMILES for 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CC[C@@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2c(CF)nc(-c3c(C)ncnc3C3CC3)nc21.

What is the InChIKey of 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?

The InChIKey is COWSOOHRJDXFHY-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-5-14(2)35-25-22(33-24(26(35)36)29-11-17-8-9-18(12-28-17)39(4,37)38)19(10-27)32-23(34-25)20-15(3)30-13-31-21(20)16-6-7-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,29,33)/t14-/m1/s1.

What are the key properties of 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?

8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 552.64 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 139437605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).