2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

C25H32N8O2 — CID 71269313

IUPAC2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCC(CC#N)CC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C25H32N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)28-23-22-21(17-27-31-24(22)34)29-25(30-23)33-13-10-18(9-12-26)11-14-33/h5-8,17-18H,3-4,9-11,13-16H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyCISLRSNPHVRCJG-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.31
Rot. Bonds10

About 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (PubChem CID 71269313) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
PubChem CID71269313
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCC(CC#N)CC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C25H32N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)28-23-22-21(17-27-31-24(22)34)29-25(30-23)33-13-10-18(9-12-26)11-14-33/h5-8,17-18H,3-4,9-11,13-16H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyCISLRSNPHVRCJG-UHFFFAOYSA-N
XLogP3.31
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268807
2-[1-[4-[4-(diethylamino)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 142449586
2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269273
2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269198
2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
CID 71269075
2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269141
6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 71269123
2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 123797076
2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269180
2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
CID 135220534
4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268967
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 137425978

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (CID 71269313) is 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is CCN(CC)CCOc1ccc(Nc2nc(N3CCC(CC#N)CC3)nc3cn[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The InChIKey is CISLRSNPHVRCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)28-23-22-21(17-27-31-24(22)34)29-25(30-23)33-13-10-18(9-12-26)11-14-33/h5-8,17-18H,3-4,9-11,13-16H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile has a molecular weight of 476.59 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71269313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).