5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C20H25N7O — CID 59613434

IUPAC5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(/C=C/CCO)cn2)cn1
InChIInChI=1S/C20H25N7O/c21-10-17-13-26-20(14-23-17)27-19-9-18(16(12-25-19)3-1-2-8-28)24-11-15-4-6-22-7-5-15/h1,3,9,12-15,22,28H,2,4-8,11H2,(H2,24,25,26,27)/b3-1+
InChIKeyHWJXFVLYPYGUCO-HNQUOIGGSA-N
MW379.47 g/mol
LogP2.29
Rot. Bonds8

About 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 59613434) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID59613434
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(/C=C/CCO)cn2)cn1
InChIInChI=1S/C20H25N7O/c21-10-17-13-26-20(14-23-17)27-19-9-18(16(12-25-19)3-1-2-8-28)24-11-15-4-6-22-7-5-15/h1,3,9,12-15,22,28H,2,4-8,11H2,(H2,24,25,26,27)/b3-1+
InChIKeyHWJXFVLYPYGUCO-HNQUOIGGSA-N
XLogP2.29
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 59613434) is 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(/C=C/CCO)cn2)cn1.
What is the InChIKey of 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is HWJXFVLYPYGUCO-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H25N7O/c21-10-17-13-26-20(14-23-17)27-19-9-18(16(12-25-19)3-1-2-8-28)24-11-15-4-6-22-7-5-15/h1,3,9,12-15,22,28H,2,4-8,11H2,(H2,24,25,26,27)/b3-1+.
What are the key properties of 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 379.47 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59613434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).