2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile

C23H27N5O4S — CID 118608360

IUPAC2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C23H27N5O4S/c1-15(14-24)33(30,31)19-6-4-17(5-7-19)25-21-9-8-20-22(26-21)28(16(2)23(29)27(20)3)18-10-12-32-13-11-18/h4-9,15-16,18H,10-13H2,1-3H3,(H,25,26)/t15?,16-/m1/s1
InChIKeyMAGYFDUGOLSBRZ-OEMAIJDKSA-N
MW469.57 g/mol
LogP2.86
Rot. Bonds5

About 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile

2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile (PubChem CID 118608360) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile
PubChem CID118608360
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C23H27N5O4S/c1-15(14-24)33(30,31)19-6-4-17(5-7-19)25-21-9-8-20-22(26-21)28(16(2)23(29)27(20)3)18-10-12-32-13-11-18/h4-9,15-16,18H,10-13H2,1-3H3,(H,25,26)/t15?,16-/m1/s1
InChIKeyMAGYFDUGOLSBRZ-OEMAIJDKSA-N
XLogP2.86
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile?
The IUPAC name of 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile (CID 118608360) is 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile.
What is the SMILES notation for 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile?
The canonical SMILES for 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile is CC(C#N)S(=O)(=O)c1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile?
The InChIKey is MAGYFDUGOLSBRZ-OEMAIJDKSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-15(14-24)33(30,31)19-6-4-17(5-7-19)25-21-9-8-20-22(26-21)28(16(2)23(29)27(20)3)18-10-12-32-13-11-18/h4-9,15-16,18H,10-13H2,1-3H3,(H,25,26)/t15?,16-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile?
2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile has a molecular weight of 469.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile is sourced from PubChem (CID 118608360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).