6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile

C15H15N9 — CID 163350765

IUPAC6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ncnc4nc[nH]c34)CC2)nn1
InChIInChI=1S/C15H15N9/c16-8-11-2-3-12(22-21-11)23-4-1-5-24(7-6-23)15-13-14(18-9-17-13)19-10-20-15/h2-3,9-10H,1,4-7H2,(H,17,18,19,20)
InChIKeyYAKGEJHQLXAFLX-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.73
Rot. Bonds2

About 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile

6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile (PubChem CID 163350765) has the molecular formula C15H15N9 and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
PubChem CID163350765
Molecular FormulaC15H15N9
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(c3ncnc4nc[nH]c34)CC2)nn1
InChIInChI=1S/C15H15N9/c16-8-11-2-3-12(22-21-11)23-4-1-5-24(7-6-23)15-13-14(18-9-17-13)19-10-20-15/h2-3,9-10H,1,4-7H2,(H,17,18,19,20)
InChIKeyYAKGEJHQLXAFLX-UHFFFAOYSA-N
XLogP0.73
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile (CID 163350765) is 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCCN(c3ncnc4nc[nH]c34)CC2)nn1.
What is the InChIKey of 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
The InChIKey is YAKGEJHQLXAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9/c16-8-11-2-3-12(22-21-11)23-4-1-5-24(7-6-23)15-13-14(18-9-17-13)19-10-20-15/h2-3,9-10H,1,4-7H2,(H,17,18,19,20).
What are the key properties of 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile?
6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile has a molecular weight of 321.35 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 163350765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).