N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

C21H21N7O3 — CID 117092300

IUPACN-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccncn3)nn2)CC1
InChIInChI=1S/C21H21N7O3/c29-21(24-15-1-2-16-17(11-15)31-13-30-16)14-6-9-28(10-7-14)20-4-3-19(26-27-20)25-18-5-8-22-12-23-18/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,24,29)(H,22,23,25,26)
InChIKeyHZDCEIMTTIZUFZ-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 117092300) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
PubChem CID117092300
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccncn3)nn2)CC1
InChIInChI=1S/C21H21N7O3/c29-21(24-15-1-2-16-17(11-15)31-13-30-16)14-6-9-28(10-7-14)20-4-3-19(26-27-20)25-18-5-8-22-12-23-18/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,24,29)(H,22,23,25,26)
InChIKeyHZDCEIMTTIZUFZ-UHFFFAOYSA-N
XLogP2.59
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117083577
1-(6-cyclopropylpyridazin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
CID 126853993
N-(2-morpholin-4-ylethyl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117081263
N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117091509
N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313483
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108
N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 46331071
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (CID 117092300) is N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccncn3)nn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is HZDCEIMTTIZUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-21(24-15-1-2-16-17(11-15)31-13-30-16)14-6-9-28(10-7-14)20-4-3-19(26-27-20)25-18-5-8-22-12-23-18/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,24,29)(H,22,23,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 117092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).