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

C24H29N9O — CID 71269075

IUPAC2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cn2)CC1
InChIInChI=1S/C24H29N9O/c25-10-7-17-8-13-32(14-9-17)20-6-5-18(15-26-20)28-22-21-19(16-27-31-23(21)34)29-24(30-22)33-11-3-1-2-4-12-33/h5-6,15-17H,1-4,7-9,11-14H2,(H,31,34)(H,28,29,30)
InChIKeySINXYUJLCYIKMA-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.36
Rot. Bonds5

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

2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile (PubChem CID 71269075) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
PubChem CID71269075
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cn2)CC1
InChIInChI=1S/C24H29N9O/c25-10-7-17-8-13-32(14-9-17)20-6-5-18(15-26-20)28-22-21-19(16-27-31-23(21)34)29-24(30-22)33-11-3-1-2-4-12-33/h5-6,15-17H,1-4,7-9,11-14H2,(H,31,34)(H,28,29,30)
InChIKeySINXYUJLCYIKMA-UHFFFAOYSA-N
XLogP3.36
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-[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-[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-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269273
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-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
2-[1-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]piperidin-4-yl]acetamide
CID 71269115
2-[1-[4-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 71268946
2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269180
4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 129202697
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 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) is 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile is N#CCC1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cn2)CC1.
What is the InChIKey of 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile?
The InChIKey is SINXYUJLCYIKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O/c25-10-7-17-8-13-32(14-9-17)20-6-5-18(15-26-20)28-22-21-19(16-27-31-23(21)34)29-24(30-22)33-11-3-1-2-4-12-33/h5-6,15-17H,1-4,7-9,11-14H2,(H,31,34)(H,28,29,30).
What are the key properties of 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile?
2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile has a molecular weight of 459.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71269075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).