6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H17N7O2 — CID 25061937

IUPAC6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc4c(c3)OCO4)cc3nccn23)nc1
InChIInChI=1S/C21H17N7O2/c22-11-14-1-4-19(26-12-14)23-5-6-25-21-27-16(10-20-24-7-8-28(20)21)15-2-3-17-18(9-15)30-13-29-17/h1-4,7-10,12H,5-6,13H2,(H,23,26)(H,25,27)
InChIKeyIAKLTNFYUZFNAS-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.92
Rot. Bonds6

About 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 25061937) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID25061937
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc4c(c3)OCO4)cc3nccn23)nc1
InChIInChI=1S/C21H17N7O2/c22-11-14-1-4-19(26-12-14)23-5-6-25-21-27-16(10-20-24-7-8-28(20)21)15-2-3-17-18(9-15)30-13-29-17/h1-4,7-10,12H,5-6,13H2,(H,23,26)(H,25,27)
InChIKeyIAKLTNFYUZFNAS-UHFFFAOYSA-N
XLogP2.92
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 25061937) is 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc4c(c3)OCO4)cc3nccn23)nc1.
What is the InChIKey of 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is IAKLTNFYUZFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c22-11-14-1-4-19(26-12-14)23-5-6-25-21-27-16(10-20-24-7-8-28(20)21)15-2-3-17-18(9-15)30-13-29-17/h1-4,7-10,12H,5-6,13H2,(H,23,26)(H,25,27).
What are the key properties of 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[7-(1,3-benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 25061937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).