3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride

C20H29Cl2N7 — CID 121292856

IUPAC3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C20H27N7.2ClH/c1-2-3-6-17-11-19(27-7-4-5-15(22)13-27)26-20(24-17)25-18-9-14(12-21)8-16(23)10-18;;/h8-11,15H,2-7,13,22-23H2,1H3,(H,24,25,26);2*1H
InChIKeyLCZUEAFDGJUEDR-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.79
Rot. Bonds6

About 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride

3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride (PubChem CID 121292856) has the molecular formula C20H29Cl2N7 and a molecular weight of 438.41 g/mol. Its IUPAC name is 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
PubChem CID121292856
Molecular FormulaC20H29Cl2N7
Molecular Weight438.41 g/mol
Exact Mass437.19
IUPAC Name3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C20H27N7.2ClH/c1-2-3-6-17-11-19(27-7-4-5-15(22)13-27)26-20(24-17)25-18-9-14(12-21)8-16(23)10-18;;/h8-11,15H,2-7,13,22-23H2,1H3,(H,24,25,26);2*1H
InChIKeyLCZUEAFDGJUEDR-UHFFFAOYSA-N
XLogP3.79
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The IUPAC name of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride (CID 121292856) is 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The canonical SMILES for 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride is CCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C#N)c2)n1.Cl.Cl.
What is the InChIKey of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The InChIKey is LCZUEAFDGJUEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7.2ClH/c1-2-3-6-17-11-19(27-7-4-5-15(22)13-27)26-20(24-17)25-18-9-14(12-21)8-16(23)10-18;;/h8-11,15H,2-7,13,22-23H2,1H3,(H,24,25,26);2*1H.
What are the key properties of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride has a molecular weight of 438.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride is sourced from PubChem (CID 121292856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).