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

C22H23N11O — CID 71269273

IUPAC2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCCn1nnc(-c2ccc(Nc3nc(N4CCC(CC#N)CC4)nc4cn[nH]c(=O)c34)cc2)n1
InChIInChI=1S/C22H23N11O/c1-2-33-30-19(28-31-33)15-3-5-16(6-4-15)25-20-18-17(13-24-29-21(18)34)26-22(27-20)32-11-8-14(7-10-23)9-12-32/h3-6,13-14H,2,7-9,11-12H2,1H3,(H,29,34)(H,25,26,27)
InChIKeyXMFADZKTTRIXAE-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.26
Rot. Bonds6

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

2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (PubChem CID 71269273) has the molecular formula C22H23N11O and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
PubChem CID71269273
Molecular FormulaC22H23N11O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCCn1nnc(-c2ccc(Nc3nc(N4CCC(CC#N)CC4)nc4cn[nH]c(=O)c34)cc2)n1
InChIInChI=1S/C22H23N11O/c1-2-33-30-19(28-31-33)15-3-5-16(6-4-15)25-20-18-17(13-24-29-21(18)34)26-22(27-20)32-11-8-14(7-10-23)9-12-32/h3-6,13-14H,2,7-9,11-12H2,1H3,(H,29,34)(H,25,26,27)
InChIKeyXMFADZKTTRIXAE-UHFFFAOYSA-N
XLogP2.26
TPSA154.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269082
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-[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-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269313
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
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
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-[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
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 129196906
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71275925
3-[4-[4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 175947358

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 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) is 2-[1-[4-[4-(2-ethyltetrazol-5-yl)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-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is CCn1nnc(-c2ccc(Nc3nc(N4CCC(CC#N)CC4)nc4cn[nH]c(=O)c34)cc2)n1.
What is the InChIKey of 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The InChIKey is XMFADZKTTRIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N11O/c1-2-33-30-19(28-31-33)15-3-5-16(6-4-15)25-20-18-17(13-24-29-21(18)34)26-22(27-20)32-11-8-14(7-10-23)9-12-32/h3-6,13-14H,2,7-9,11-12H2,1H3,(H,29,34)(H,25,26,27).
What are the key properties of 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile has a molecular weight of 457.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71269273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).