tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate

C28H37FN6O2S — CID 153383215

IUPACtert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate
SMILESC/N=C/c1cc(-c2ccc3nc(N(C)C4CC(C)(C)NC(C)(C(=O)OC(C)(C)C)C4)sc3n2)cc(F)c1N
InChIInChI=1S/C28H37FN6O2S/c1-26(2,3)37-24(36)28(6)14-18(13-27(4,5)34-28)35(8)25-33-21-10-9-20(32-23(21)38-25)16-11-17(15-31-7)22(30)19(29)12-16/h9-12,15,18,34H,13-14,30H2,1-8H3/b31-15+
InChIKeyFOFQZQJDEKZHCC-IBBHUPRXSA-N
MW540.71 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate

tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate (PubChem CID 153383215) has the molecular formula C28H37FN6O2S and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate
PubChem CID153383215
Molecular FormulaC28H37FN6O2S
Molecular Weight540.71 g/mol
Exact Mass540.27
IUPAC Nametert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate
SMILESC/N=C/c1cc(-c2ccc3nc(N(C)C4CC(C)(C)NC(C)(C(=O)OC(C)(C)C)C4)sc3n2)cc(F)c1N
InChIInChI=1S/C28H37FN6O2S/c1-26(2,3)37-24(36)28(6)14-18(13-27(4,5)34-28)35(8)25-33-21-10-9-20(32-23(21)38-25)16-11-17(15-31-7)22(30)19(29)12-16/h9-12,15,18,34H,13-14,30H2,1-8H3/b31-15+
InChIKeyFOFQZQJDEKZHCC-IBBHUPRXSA-N
XLogP5.20
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate with MolForge

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Related Compounds

5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 151923812
5-bromo-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 153383545
6-(7-fluoro-2-methylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-b]pyrazin-2-amine
CID 150126397
N-methyl-2-[6-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
CID 162492768
6-(1H-indazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 151426223
2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 150471037
6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-b]pyrazin-2-amine
CID 151863109
(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one
CID 170116017
N-methyl-2-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine;hydrochloride
CID 162492651
5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 162623086
[3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate
CID 86727132
tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 153383138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate (CID 153383215) is tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate is C/N=C/c1cc(-c2ccc3nc(N(C)C4CC(C)(C)NC(C)(C(=O)OC(C)(C)C)C4)sc3n2)cc(F)c1N.
What is the InChIKey of tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate?
The InChIKey is FOFQZQJDEKZHCC-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H37FN6O2S/c1-26(2,3)37-24(36)28(6)14-18(13-27(4,5)34-28)35(8)25-33-21-10-9-20(32-23(21)38-25)16-11-17(15-31-7)22(30)19(29)12-16/h9-12,15,18,34H,13-14,30H2,1-8H3/b31-15+.
What are the key properties of tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate?
tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-amino-3-fluoro-5-(methyliminomethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-methylamino]-2,6,6-trimethylpiperidine-2-carboxylate is sourced from PubChem (CID 153383215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).