3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C20H25N9O — CID 71457535

IUPAC3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIInChI=1S/C20H25N9O/c1-13(11-28(3)4)30-20-17(7-21)23-10-19(27-20)26-18-6-16(22-2)15(9-24-18)14-8-25-29(5)12-14/h6,8-10,12-13H,11H2,1-5H3,(H2,22,24,26,27)/t13-/m0/s1
InChIKeyCYGOQLUBSPEPOI-ZDUSSCGKSA-N
MW407.48 g/mol
LogP2.26
Rot. Bonds8

About 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile

3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 71457535) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID71457535
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIInChI=1S/C20H25N9O/c1-13(11-28(3)4)30-20-17(7-21)23-10-19(27-20)26-18-6-16(22-2)15(9-24-18)14-8-25-29(5)12-14/h6,8-10,12-13H,11H2,1-5H3,(H2,22,24,26,27)/t13-/m0/s1
InChIKeyCYGOQLUBSPEPOI-ZDUSSCGKSA-N
XLogP2.26
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 71457535) is 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile is CNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1.
What is the InChIKey of 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is CYGOQLUBSPEPOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N9O/c1-13(11-28(3)4)30-20-17(7-21)23-10-19(27-20)26-18-6-16(22-2)15(9-24-18)14-8-25-29(5)12-14/h6,8-10,12-13H,11H2,1-5H3,(H2,22,24,26,27)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 407.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 71457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).