8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

C25H27N9O4S — CID 118440557

IUPAC8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCC3)c2=O)nc1
InChIInChI=1S/C25H27N9O4S/c1-3-39(36,37)16-9-26-18(27-10-16)12-29-22-25(35)34(15-5-4-6-15)23-17(32-22)11-28-21(33-23)19-20(14-7-8-14)30-13-31-24(19)38-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,29,32)
InChIKeyCKFUCIYABWBBBB-UHFFFAOYSA-N
MW549.62 g/mol
LogP2.45
Rot. Bonds9

About 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118440557) has the molecular formula C25H27N9O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
PubChem CID118440557
Molecular FormulaC25H27N9O4S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCC3)c2=O)nc1
InChIInChI=1S/C25H27N9O4S/c1-3-39(36,37)16-9-26-18(27-10-16)12-29-22-25(35)34(15-5-4-6-15)23-17(32-22)11-28-21(33-23)19-20(14-7-8-14)30-13-31-24(19)38-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,29,32)
InChIKeyCKFUCIYABWBBBB-UHFFFAOYSA-N
XLogP2.45
TPSA167.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118440557) is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCC3)c2=O)nc1.
What is the InChIKey of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The InChIKey is CKFUCIYABWBBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O4S/c1-3-39(36,37)16-9-26-18(27-10-16)12-29-22-25(35)34(15-5-4-6-15)23-17(32-22)11-28-21(33-23)19-20(14-7-8-14)30-13-31-24(19)38-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,29,32).
What are the key properties of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one has a molecular weight of 549.62 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).