[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine

C34H40Br2N8O3 — CID 157112391

IUPAC[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine
SMILESCc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1Br.Cc1cc(C(=O)O)ccc1Br.Nc1ccc(C2CCNCC2)nn1
InChIInChI=1S/C17H19BrN4O.C9H14N4.C8H7BrO2/c1-11-10-13(2-3-14(11)18)17(23)22-8-6-12(7-9-22)15-4-5-16(19)21-20-15;10-9-2-1-8(12-13-9)7-3-5-11-6-4-7;1-5-4-6(8(10)11)2-3-7(5)9/h2-5,10,12H,6-9H2,1H3,(H2,19,21);1-2,7,11H,3-6H2,(H2,10,13);2-4H,1H3,(H,10,11)
InChIKeyAGZUHYDPVKZLFA-UHFFFAOYSA-N
MW768.56 g/mol
LogP6.13
Rot. Bonds4

About [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine

[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine (PubChem CID 157112391) has the molecular formula C34H40Br2N8O3 and a molecular weight of 768.56 g/mol. Its IUPAC name is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine.

Molecular Properties

Compound Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine
PubChem CID157112391
Molecular FormulaC34H40Br2N8O3
Molecular Weight768.56 g/mol
Exact Mass766.16
IUPAC Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine
SMILESCc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1Br.Cc1cc(C(=O)O)ccc1Br.Nc1ccc(C2CCNCC2)nn1
InChIInChI=1S/C17H19BrN4O.C9H14N4.C8H7BrO2/c1-11-10-13(2-3-14(11)18)17(23)22-8-6-12(7-9-22)15-4-5-16(19)21-20-15;10-9-2-1-8(12-13-9)7-3-5-11-6-4-7;1-5-4-6(8(10)11)2-3-7(5)9/h2-5,10,12H,6-9H2,1H3,(H2,19,21);1-2,7,11H,3-6H2,(H2,10,13);2-4H,1H3,(H,10,11)
InChIKeyAGZUHYDPVKZLFA-UHFFFAOYSA-N
XLogP6.13
TPSA173.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.56
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine with MolForge

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Related Compounds

aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
6-piperidin-4-ylpyridazin-3-amine
CID 117105175
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone
CID 139416304
N-[1-(4-bromo-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 115770342
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(4-bromo-3-methylphenyl)methanone
CID 103440915
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-[(6-methoxy-3-pyridinyl)oxy]-2-pyridinyl]methanone;4-ethyl-5-[(6-methoxy-3-pyridinyl)oxy]pyridine-2-carboxylic acid;6-piperidin-4-ylpyridazin-3-amine;dihydrochloride
CID 165059205

Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine?
The IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine (CID 157112391) is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine.
What is the SMILES notation for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine?
The canonical SMILES for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine is Cc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1Br.Cc1cc(C(=O)O)ccc1Br.Nc1ccc(C2CCNCC2)nn1.
What is the InChIKey of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine?
The InChIKey is AGZUHYDPVKZLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O.C9H14N4.C8H7BrO2/c1-11-10-13(2-3-14(11)18)17(23)22-8-6-12(7-9-22)15-4-5-16(19)21-20-15;10-9-2-1-8(12-13-9)7-3-5-11-6-4-7;1-5-4-6(8(10)11)2-3-7(5)9/h2-5,10,12H,6-9H2,1H3,(H2,19,21);1-2,7,11H,3-6H2,(H2,10,13);2-4H,1H3,(H,10,11).
What are the key properties of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine?
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine has a molecular weight of 768.56 g/mol, XLogP of 6.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-(4-bromo-3-methylphenyl)methanone;4-bromo-3-methylbenzoic acid;6-piperidin-4-ylpyridazin-3-amine is sourced from PubChem (CID 157112391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).