3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile

C22H25N11 — CID 87105342

IUPAC3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile
SMILESC#CCCN(CCC#N)c1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C22H25N11/c1-2-3-14-31(15-4-9-23)20-28-21(32(16-5-10-24)17-6-11-25)30-22(29-20)33(18-7-12-26)19-8-13-27/h1H,3-8,14-19H2
InChIKeyPRLCGUSGZFAGML-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.88
Rot. Bonds15

About 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile

3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile (PubChem CID 87105342) has the molecular formula C22H25N11 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile
PubChem CID87105342
Molecular FormulaC22H25N11
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile
SMILESC#CCCN(CCC#N)c1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C22H25N11/c1-2-3-14-31(15-4-9-23)20-28-21(32(16-5-10-24)17-6-11-25)30-22(29-20)33(18-7-12-26)19-8-13-27/h1H,3-8,14-19H2
InChIKeyPRLCGUSGZFAGML-UHFFFAOYSA-N
XLogP1.88
TPSA167.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile?
The IUPAC name of 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile (CID 87105342) is 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile.
What is the SMILES notation for 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile?
The canonical SMILES for 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile is C#CCCN(CCC#N)c1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1.
What is the InChIKey of 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile?
The InChIKey is PRLCGUSGZFAGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11/c1-2-3-14-31(15-4-9-23)20-28-21(32(16-5-10-24)17-6-11-25)30-22(29-20)33(18-7-12-26)19-8-13-27/h1H,3-8,14-19H2.
What are the key properties of 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile?
3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile has a molecular weight of 443.52 g/mol, XLogP of 1.88, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis[bis(2-cyanoethyl)amino]-1,3,5-triazin-2-yl]-but-3-ynylamino]propanenitrile is sourced from PubChem (CID 87105342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).