2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one

C27H32N8O2S — CID 139437344

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one
SMILES[H]N=S(=O)(CC)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n(CCC)c2=O)cc1
InChIInChI=1S/C27H32N8O2S/c1-5-13-35-26-22(17(4)32-24(34-26)21-16(3)30-15-31-23(21)19-9-10-19)33-25(27(35)36)29-14-18-7-11-20(12-8-18)38(28,37)6-2/h7-8,11-12,15,19,28H,5-6,9-10,13-14H2,1-4H3,(H,29,33)
InChIKeyAQZLZXFYBIJJKK-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.59
Rot. Bonds9

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one (PubChem CID 139437344) has the molecular formula C27H32N8O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one
PubChem CID139437344
Molecular FormulaC27H32N8O2S
Molecular Weight532.67 g/mol
Exact Mass532.24
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one
SMILES[H]N=S(=O)(CC)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n(CCC)c2=O)cc1
InChIInChI=1S/C27H32N8O2S/c1-5-13-35-26-22(17(4)32-24(34-26)21-16(3)30-15-31-23(21)19-9-10-19)33-25(27(35)36)29-14-18-7-11-20(12-8-18)38(28,37)6-2/h7-8,11-12,15,19,28H,5-6,9-10,13-14H2,1-4H3,(H,29,33)
InChIKeyAQZLZXFYBIJJKK-UHFFFAOYSA-N
XLogP4.59
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one (CID 139437344) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one is [H]N=S(=O)(CC)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n(CCC)c2=O)cc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one?
The InChIKey is AQZLZXFYBIJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2S/c1-5-13-35-26-22(17(4)32-24(34-26)21-16(3)30-15-31-23(21)19-9-10-19)33-25(27(35)36)29-14-18-7-11-20(12-8-18)38(28,37)6-2/h7-8,11-12,15,19,28H,5-6,9-10,13-14H2,1-4H3,(H,29,33).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one has a molecular weight of 532.67 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one is sourced from PubChem (CID 139437344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).