5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C22H23N7S — CID 70669554

IUPAC5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(S)c3)cn2)cn1
InChIInChI=1S/C22H23N7S/c23-10-17-12-27-22(14-25-17)29-21-9-20(26-11-15-4-6-24-7-5-15)19(13-28-21)16-2-1-3-18(30)8-16/h1-3,8-9,12-15,24,30H,4-7,11H2,(H2,26,27,28,29)
InChIKeyOOOMERRSVVNEPK-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.85
Rot. Bonds6

About 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 70669554) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID70669554
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(S)c3)cn2)cn1
InChIInChI=1S/C22H23N7S/c23-10-17-12-27-22(14-25-17)29-21-9-20(26-11-15-4-6-24-7-5-15)19(13-28-21)16-2-1-3-18(30)8-16/h1-3,8-9,12-15,24,30H,4-7,11H2,(H2,26,27,28,29)
InChIKeyOOOMERRSVVNEPK-UHFFFAOYSA-N
XLogP3.85
TPSA98.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 70669554) is 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(S)c3)cn2)cn1.
What is the InChIKey of 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is OOOMERRSVVNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7S/c23-10-17-12-27-22(14-25-17)29-21-9-20(26-11-15-4-6-24-7-5-15)19(13-28-21)16-2-1-3-18(30)8-16/h1-3,8-9,12-15,24,30H,4-7,11H2,(H2,26,27,28,29).
What are the key properties of 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 417.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 70669554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).