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

C25H28N8O5S — CID 147921432

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CCOC)c2=O)nc1
InChIInChI=1S/C25H28N8O5S/c1-4-39(35,36)17-8-7-16(26-12-17)11-27-22-25(34)33(9-10-37-2)23-18(31-22)13-28-21(32-23)19-20(15-5-6-15)29-14-30-24(19)38-3/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,27,31)
InChIKeyIICUWMZLCATKND-UHFFFAOYSA-N
MW552.62 g/mol
LogP1.98
Rot. Bonds11

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one (PubChem CID 147921432) has the molecular formula C25H28N8O5S and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one
PubChem CID147921432
Molecular FormulaC25H28N8O5S
Molecular Weight552.62 g/mol
Exact Mass552.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CCOC)c2=O)nc1
InChIInChI=1S/C25H28N8O5S/c1-4-39(35,36)17-8-7-16(26-12-17)11-27-22-25(34)33(9-10-37-2)23-18(31-22)13-28-21(32-23)19-20(15-5-6-15)29-14-30-24(19)38-3/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,27,31)
InChIKeyIICUWMZLCATKND-UHFFFAOYSA-N
XLogP1.98
TPSA163.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440380
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-oxocyclopentyl)pteridin-7-one
CID 118440452
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen
CID 144947512
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
CID 118440415
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
CID 162672802
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one
CID 144947499
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
CID 138713808
2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
CID 118440546
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440583
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 134192565

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one (CID 147921432) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CCOC)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one?
The InChIKey is IICUWMZLCATKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O5S/c1-4-39(35,36)17-8-7-16(26-12-17)11-27-22-25(34)33(9-10-37-2)23-18(31-22)13-28-21(32-23)19-20(15-5-6-15)29-14-30-24(19)38-3/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,27,31).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one has a molecular weight of 552.62 g/mol, XLogP of 1.98, 11 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-methoxyethyl)pteridin-7-one is sourced from PubChem (CID 147921432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).