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

C25H28N8O3 — CID 71268946

IUPAC2-[1-[4-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
SMILESN#CC1CCCN(c2nc(Nc3ccc(N4CCC(CC(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)C1
InChIInChI=1S/C25H28N8O3/c26-13-17-2-1-9-33(15-17)25-29-20-14-27-31-24(36)22(20)23(30-25)28-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35/h3-6,14,16-17H,1-2,7-12,15H2,(H,31,36)(H,34,35)(H,28,29,30)
InChIKeyCCMRPIXGONWHJS-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.89
Rot. Bonds6

About 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

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 (PubChem CID 71268946) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[4-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
PubChem CID71268946
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name2-[1-[4-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
SMILESN#CC1CCCN(c2nc(Nc3ccc(N4CCC(CC(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)C1
InChIInChI=1S/C25H28N8O3/c26-13-17-2-1-9-33(15-17)25-29-20-14-27-31-24(36)22(20)23(30-25)28-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35/h3-6,14,16-17H,1-2,7-12,15H2,(H,31,36)(H,34,35)(H,28,29,30)
InChIKeyCCMRPIXGONWHJS-UHFFFAOYSA-N
XLogP2.89
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 123936855
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
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-[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-[[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-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
CID 144539331
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
2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid
CID 89417938
1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
CID 123534814
2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
CID 135220516
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
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1CCCN(c2nc(Nc3ccc(N4CCC(CC(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)C1.
What is the InChIKey of 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?
The InChIKey is CCMRPIXGONWHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c26-13-17-2-1-9-33(15-17)25-29-20-14-27-31-24(36)22(20)23(30-25)28-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35/h3-6,14,16-17H,1-2,7-12,15H2,(H,31,36)(H,34,35)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 488.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71268946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).