4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile

C21H25N7 — CID 176990335

IUPAC4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
SMILESCn1cc(-c2cnc(N)c(NCCCNCCc3ccc(C#N)cc3)c2)cn1
InChIInChI=1S/C21H25N7/c1-28-15-19(14-27-28)18-11-20(21(23)26-13-18)25-9-2-8-24-10-7-16-3-5-17(12-22)6-4-16/h3-6,11,13-15,24-25H,2,7-10H2,1H3,(H2,23,26)
InChIKeyYNOQDGHNWAHWRN-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.57
Rot. Bonds9

About 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile

4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile (PubChem CID 176990335) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
PubChem CID176990335
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
SMILESCn1cc(-c2cnc(N)c(NCCCNCCc3ccc(C#N)cc3)c2)cn1
InChIInChI=1S/C21H25N7/c1-28-15-19(14-27-28)18-11-20(21(23)26-13-18)25-9-2-8-24-10-7-16-3-5-17(12-22)6-4-16/h3-6,11,13-15,24-25H,2,7-10H2,1H3,(H2,23,26)
InChIKeyYNOQDGHNWAHWRN-UHFFFAOYSA-N
XLogP2.57
TPSA104.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile (CID 176990335) is 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile is Cn1cc(-c2cnc(N)c(NCCCNCCc3ccc(C#N)cc3)c2)cn1.
What is the InChIKey of 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The InChIKey is YNOQDGHNWAHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-28-15-19(14-27-28)18-11-20(21(23)26-13-18)25-9-2-8-24-10-7-16-3-5-17(12-22)6-4-16/h3-6,11,13-15,24-25H,2,7-10H2,1H3,(H2,23,26).
What are the key properties of 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile has a molecular weight of 375.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile is sourced from PubChem (CID 176990335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).