5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile

C20H22N6O2 — CID 118608361

IUPAC5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile
SMILESC[C@H]1C(=O)N(C)c2ccc(Nc3ccc(C#N)nc3)nc2N1C1CCOCC1
InChIInChI=1S/C20H22N6O2/c1-13-20(27)25(2)17-5-6-18(23-15-4-3-14(11-21)22-12-15)24-19(17)26(13)16-7-9-28-10-8-16/h3-6,12-13,16H,7-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyZNUMYUQXVZGMGC-ZDUSSCGKSA-N
MW378.44 g/mol
LogP2.44
Rot. Bonds3

About 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile

5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 118608361) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID118608361
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile
SMILESC[C@H]1C(=O)N(C)c2ccc(Nc3ccc(C#N)nc3)nc2N1C1CCOCC1
InChIInChI=1S/C20H22N6O2/c1-13-20(27)25(2)17-5-6-18(23-15-4-3-14(11-21)22-12-15)24-19(17)26(13)16-7-9-28-10-8-16/h3-6,12-13,16H,7-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyZNUMYUQXVZGMGC-ZDUSSCGKSA-N
XLogP2.44
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile (CID 118608361) is 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile is C[C@H]1C(=O)N(C)c2ccc(Nc3ccc(C#N)nc3)nc2N1C1CCOCC1.
What is the InChIKey of 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is ZNUMYUQXVZGMGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-20(27)25(2)17-5-6-18(23-15-4-3-14(11-21)22-12-15)24-19(17)26(13)16-7-9-28-10-8-16/h3-6,12-13,16H,7-10H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile?
5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 378.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 118608361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).