tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate

C23H26FN5O3S — CID 163439421

IUPACtert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
SMILESC[C@H](Nc1nc(C(=O)N2CC(CC(=O)OC(C)(C)C)C2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H26FN5O3S/c1-13(15-8-16(24)10-25-9-15)26-22-27-17-5-6-33-20(17)19(28-22)21(31)29-11-14(12-29)7-18(30)32-23(2,3)4/h5-6,8-10,13-14H,7,11-12H2,1-4H3,(H,26,27,28)/t13-/m0/s1
InChIKeyAXFYIEPEPMXNQA-ZDUSSCGKSA-N
MW471.56 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate

tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate (PubChem CID 163439421) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
PubChem CID163439421
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Nametert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
SMILESC[C@H](Nc1nc(C(=O)N2CC(CC(=O)OC(C)(C)C)C2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H26FN5O3S/c1-13(15-8-16(24)10-25-9-15)26-22-27-17-5-6-33-20(17)19(28-22)21(31)29-11-14(12-29)7-18(30)32-23(2,3)4/h5-6,8-10,13-14H,7,11-12H2,1-4H3,(H,26,27,28)/t13-/m0/s1
InChIKeyAXFYIEPEPMXNQA-ZDUSSCGKSA-N
XLogP4.20
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate with MolForge

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Related Compounds

(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
propan-2-yl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163727671
1-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-3,3-dimethylbutan-2-one
CID 163480855
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 166978561
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
(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
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[(3S)-3-hydroxycyclopentyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 166978519
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
CID 163527016
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 150785059
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate is C[C@H](Nc1nc(C(=O)N2CC(CC(=O)OC(C)(C)C)C2)c2sccc2n1)c1cncc(F)c1.
What is the InChIKey of tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate?
The InChIKey is AXFYIEPEPMXNQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-13(15-8-16(24)10-25-9-15)26-22-27-17-5-6-33-20(17)19(28-22)21(31)29-11-14(12-29)7-18(30)32-23(2,3)4/h5-6,8-10,13-14H,7,11-12H2,1-4H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate?
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate has a molecular weight of 471.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate is sourced from PubChem (CID 163439421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).