tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate

C23H28N6O3S — CID 158377703

IUPACtert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate
SMILESCc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)OC(C)(C)C)C3)c2s1
InChIInChI=1S/C23H28N6O3S/c1-13(16-8-6-7-9-24-16)25-22-27-18(19-20(28-22)26-14(2)33-19)21(31)29-11-15(12-29)10-17(30)32-23(3,4)5/h6-9,13,15H,10-12H2,1-5H3,(H,25,27,28)/t13-/m0/s1
InChIKeyAQCXGHKAQJMOSP-ZDUSSCGKSA-N
MW468.58 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate

tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate (PubChem CID 158377703) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate
PubChem CID158377703
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Nametert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate
SMILESCc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)OC(C)(C)C)C3)c2s1
InChIInChI=1S/C23H28N6O3S/c1-13(16-8-6-7-9-24-16)25-22-27-18(19-20(28-22)26-14(2)33-19)21(31)29-11-15(12-29)10-17(30)32-23(3,4)5/h6-9,13,15H,10-12H2,1-5H3,(H,25,27,28)/t13-/m0/s1
InChIKeyAQCXGHKAQJMOSP-ZDUSSCGKSA-N
XLogP3.77
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate with MolForge

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418498
1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
CID 146418586
tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride
CID 159464739
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421
(3-aminoazetidin-1-yl)-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418462
1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
CID 146418398
azetidin-1-yl-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;azetidin-1-yl-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-hydroxypentan-1-one;[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 159336754
ethane;methoxymethane;[6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540425
[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418401
N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide
CID 157461109
1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide
CID 158764738
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate (CID 158377703) is tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate is Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)OC(C)(C)C)C3)c2s1.
What is the InChIKey of tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate?
The InChIKey is AQCXGHKAQJMOSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-13(16-8-6-7-9-24-16)25-22-27-18(19-20(28-22)26-14(2)33-19)21(31)29-11-15(12-29)10-17(30)32-23(3,4)5/h6-9,13,15H,10-12H2,1-5H3,(H,25,27,28)/t13-/m0/s1.
What are the key properties of tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate?
tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate has a molecular weight of 468.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]acetate is sourced from PubChem (CID 158377703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).