1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid

C24H26N8O3 — CID 123534814

IUPAC1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
SMILES[C-]#[N+]C1CCN(c2nc(Nc3ccc(N4CCC(C(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C24H26N8O3/c1-25-16-8-12-32(13-9-16)24-28-19-14-26-30-22(33)20(19)21(29-24)27-17-2-4-18(5-3-17)31-10-6-15(7-11-31)23(34)35/h2-5,14-16H,6-13H2,(H,30,33)(H,34,35)(H,27,28,29)
InChIKeyPNMUVZNPASSXDF-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid

1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 123534814) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
PubChem CID123534814
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
SMILES[C-]#[N+]C1CCN(c2nc(Nc3ccc(N4CCC(C(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C24H26N8O3/c1-25-16-8-12-32(13-9-16)24-28-19-14-26-30-22(33)20(19)21(29-24)27-17-2-4-18(5-3-17)31-10-6-15(7-11-31)23(34)35/h2-5,14-16H,6-13H2,(H,30,33)(H,34,35)(H,27,28,29)
InChIKeyPNMUVZNPASSXDF-UHFFFAOYSA-N
XLogP2.65
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
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
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
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
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-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 71268946
N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide
CID 135220528
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
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 129196906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 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) is 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid is [C-]#[N+]C1CCN(c2nc(Nc3ccc(N4CCC(C(=O)O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1.
What is the InChIKey of 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is PNMUVZNPASSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-25-16-8-12-32(13-9-16)24-28-19-14-26-30-22(33)20(19)21(29-24)27-17-2-4-18(5-3-17)31-10-6-15(7-11-31)23(34)35/h2-5,14-16H,6-13H2,(H,30,33)(H,34,35)(H,27,28,29).
What are the key properties of 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid?
1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123534814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).