tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate

C25H29ClN8O3 — CID 177348479

IUPACtert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1Nc1cccc2c1N(C)Cc1c-2cnn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29ClN8O3/c1-25(2,3)37-24(36)33-11-14(12-33)34-19-13-32(5)22-15(16(19)10-28-34)7-6-8-17(22)29-18-9-20(26)30-31-21(18)23(35)27-4/h6-10,14H,11-13H2,1-5H3,(H,27,35)(H,29,30)
InChIKeySYTXXQDSKUZTMK-UHFFFAOYSA-N
MW525.01 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate (PubChem CID 177348479) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate
PubChem CID177348479
Molecular FormulaC25H29ClN8O3
Molecular Weight525.01 g/mol
Exact Mass524.21
IUPAC Nametert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1Nc1cccc2c1N(C)Cc1c-2cnn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29ClN8O3/c1-25(2,3)37-24(36)33-11-14(12-33)34-19-13-32(5)22-15(16(19)10-28-34)7-6-8-17(22)29-18-9-20(26)30-31-21(18)23(35)27-4/h6-10,14H,11-13H2,1-5H3,(H,27,35)(H,29,30)
InChIKeySYTXXQDSKUZTMK-UHFFFAOYSA-N
XLogP3.84
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

6-chloro-N-methyl-4-[[5-methyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347980
tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate
CID 177347908
CID 177347020
CID 177347020
6-(cyclopropanecarbonylamino)-4-[[3-[1-[(1-ethyl-2-oxo-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177348655
tert-butyl 3-(8-chloro-5-methyl-6-nitro-4H-pyrazolo[5,4-c]quinolin-3-yl)azetidine-1-carboxylate
CID 177347792
4-[[3-[1-[(4-cyano-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 177347801
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-methyl-4-[[5-methyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177348503
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
CID 169087140
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 172737392
6-(cyclopropanecarbonylamino)-4-[(2,5-dimethyl-4H-pyrazolo[4,3-c]quinolin-6-yl)amino]-N-methylpyridazine-3-carboxamide
CID 164944216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate (CID 177348479) is tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate is CNC(=O)c1nnc(Cl)cc1Nc1cccc2c1N(C)Cc1c-2cnn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate?
The InChIKey is SYTXXQDSKUZTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-25(2,3)37-24(36)33-11-14(12-33)34-19-13-32(5)22-15(16(19)10-28-34)7-6-8-17(22)29-18-9-20(26)30-31-21(18)23(35)27-4/h6-10,14H,11-13H2,1-5H3,(H,27,35)(H,29,30).
What are the key properties of tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate has a molecular weight of 525.01 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 177348479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).