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

C19H27Cl2N7 — CID 121292772

IUPAC3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C19H25N7.2ClH/c1-2-4-16-10-18(26-6-3-5-14(21)12-26)25-19(23-16)24-17-8-13(11-20)7-15(22)9-17;;/h7-10,14H,2-6,12,21-22H2,1H3,(H,23,24,25);2*1H
InChIKeyRTRSZEUQULDLCM-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.40
Rot. Bonds5

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

3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride (PubChem CID 121292772) has the molecular formula C19H27Cl2N7 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
PubChem CID121292772
Molecular FormulaC19H27Cl2N7
Molecular Weight424.38 g/mol
Exact Mass423.17
IUPAC Name3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C19H25N7.2ClH/c1-2-4-16-10-18(26-6-3-5-14(21)12-26)25-19(23-16)24-17-8-13(11-20)7-15(22)9-17;;/h7-10,14H,2-6,12,21-22H2,1H3,(H,23,24,25);2*1H
InChIKeyRTRSZEUQULDLCM-UHFFFAOYSA-N
XLogP3.40
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.40
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-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The IUPAC name of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride (CID 121292772) is 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The canonical SMILES for 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride is CCCc1cc(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-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The InChIKey is RTRSZEUQULDLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7.2ClH/c1-2-4-16-10-18(26-6-3-5-14(21)12-26)25-19(23-16)24-17-8-13(11-20)7-15(22)9-17;;/h7-10,14H,2-6,12,21-22H2,1H3,(H,23,24,25);2*1H.
What are the key properties of 3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride has a molecular weight of 424.38 g/mol, XLogP of 3.40, 5 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-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride is sourced from PubChem (CID 121292772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).