2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile

C26H39N9O — CID 71268889

IUPAC2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(CCN2CCC(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)CC2)CC1
InChIInChI=1S/C26H39N9O/c27-10-5-20-6-13-33(14-7-20)17-18-34-15-8-21(9-16-34)29-24-23-22(19-28-32-25(23)36)30-26(31-24)35-11-3-1-2-4-12-35/h19-21H,1-9,11-18H2,(H,32,36)(H,29,30,31)
InChIKeySXDILXCFYORZFS-UHFFFAOYSA-N
MW493.66 g/mol
LogP2.60
Rot. Bonds7

About 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile

2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile (PubChem CID 71268889) has the molecular formula C26H39N9O and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile
PubChem CID71268889
Molecular FormulaC26H39N9O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC Name2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(CCN2CCC(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)CC2)CC1
InChIInChI=1S/C26H39N9O/c27-10-5-20-6-13-33(14-7-20)17-18-34-15-8-21(9-16-34)29-24-23-22(19-28-32-25(23)36)30-26(31-24)35-11-3-1-2-4-12-35/h19-21H,1-9,11-18H2,(H,32,36)(H,29,30,31)
InChIKeySXDILXCFYORZFS-UHFFFAOYSA-N
XLogP2.60
TPSA117.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile (CID 71268889) is 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile is N#CCC1CCN(CCN2CCC(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)CC2)CC1.
What is the InChIKey of 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile?
The InChIKey is SXDILXCFYORZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O/c27-10-5-20-6-13-33(14-7-20)17-18-34-15-8-21(9-16-34)29-24-23-22(19-28-32-25(23)36)30-26(31-24)35-11-3-1-2-4-12-35/h19-21H,1-9,11-18H2,(H,32,36)(H,29,30,31).
What are the key properties of 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile?
2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile has a molecular weight of 493.66 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71268889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).