tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate

C25H28ClN7O2 — CID 168978654

IUPACtert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESCc1cn2nc(-c3cc(Cl)c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cnc4n3)cc(C)c2n1
InChIInChI=1S/C25H28ClN7O2/c1-15-10-21(30-33-14-16(2)28-23(15)33)20-12-19(26)18-11-17(13-27-22(18)29-20)31-6-8-32(9-7-31)24(34)35-25(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyQMJODDIGZQOFPC-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate (PubChem CID 168978654) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
PubChem CID168978654
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Nametert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESCc1cn2nc(-c3cc(Cl)c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cnc4n3)cc(C)c2n1
InChIInChI=1S/C25H28ClN7O2/c1-15-10-21(30-33-14-16(2)28-23(15)33)20-12-19(26)18-11-17(13-27-22(18)29-20)31-6-8-32(9-7-31)24(34)35-25(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyQMJODDIGZQOFPC-UHFFFAOYSA-N
XLogP4.67
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrazolo[3,4-c]pyridin-2-yl]piperidine-1-carboxylate
CID 168902565
4-chloro-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-6-(5-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridine
CID 168979041
tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162432935
tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165126312
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]piperidine-1-carboxylate
CID 169082139
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[6-(aminomethylideneamino)-3-pyridinyl]piperazine-1-carboxylate;2,6,8-trimethylimidazo[1,2-a]pyridine
CID 172601521
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl 4-[6-[(Z)-[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 172601560
tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
CID 170553818
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate (CID 168978654) is tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate is Cc1cn2nc(-c3cc(Cl)c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cnc4n3)cc(C)c2n1.
What is the InChIKey of tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is QMJODDIGZQOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-15-10-21(30-33-14-16(2)28-23(15)33)20-12-19(26)18-11-17(13-27-22(18)29-20)31-6-8-32(9-7-31)24(34)35-25(3,4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 494.00 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168978654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).