tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate

C20H26ClN5O3 — CID 66742247

IUPACtert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCn1nc(Cl)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(22-12-14)23-15-11-16(21)24-25(4)18(15)27/h5-6,11-13H,7-10H2,1-4H3,(H,22,23)
InChIKeyABQUTLRDZMAOAL-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 66742247) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID66742247
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCn1nc(Cl)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(22-12-14)23-15-11-16(21)24-25(4)18(15)27/h5-6,11-13H,7-10H2,1-4H3,(H,22,23)
InChIKeyABQUTLRDZMAOAL-UHFFFAOYSA-N
XLogP3.69
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894
6-chloro-2-methyl-4-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
CID 66743341
tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 66742401
6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
CID 89411686
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 137203969
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate (CID 66742247) is tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate is Cn1nc(Cl)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O.
What is the InChIKey of tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is ABQUTLRDZMAOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(22-12-14)23-15-11-16(21)24-25(4)18(15)27/h5-6,11-13H,7-10H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 66742247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).