6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one

C26H29N7O4S — CID 162672802

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C26H29N7O4S/c1-5-38(35,36)18-9-8-17(27-13-18)12-28-23-26(34)33(15(2)3)24-20(31-23)11-10-19(32-24)21-22(16-6-7-16)29-14-30-25(21)37-4/h8-11,13-16H,5-7,12H2,1-4H3,(H,28,31)
InChIKeyADULTFGLUXZKJH-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.52
Rot. Bonds9

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one (PubChem CID 162672802) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
PubChem CID162672802
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C26H29N7O4S/c1-5-38(35,36)18-9-8-17(27-13-18)12-28-23-26(34)33(15(2)3)24-20(31-23)11-10-19(32-24)21-22(16-6-7-16)29-14-30-25(21)37-4/h8-11,13-16H,5-7,12H2,1-4H3,(H,28,31)
InChIKeyADULTFGLUXZKJH-UHFFFAOYSA-N
XLogP3.52
TPSA141.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 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) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one is CCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one?
The InChIKey is ADULTFGLUXZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-5-38(35,36)18-9-8-17(27-13-18)12-28-23-26(34)33(15(2)3)24-20(31-23)11-10-19(32-24)21-22(16-6-7-16)29-14-30-25(21)37-4/h8-11,13-16H,5-7,12H2,1-4H3,(H,28,31).
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one has a molecular weight of 535.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 162672802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).