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

C42H50ClF2N13O4S2 — CID 159464739

About 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

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 (PubChem CID 159464739) has the molecular formula C42H50ClF2N13O4S2 and a molecular weight of 938.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159464739
• Molecular Formula: C42H50ClF2N13O4S2
• Molecular Weight: 938.53 g/mol
• Exact Mass: 937.32
• IUPAC Name: 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
• SMILES: CCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N(C)C(=O)OC(C)(C)C)C3)c2s1.Cl
• InChI: InChI=1S/C23H28FN7O3S.C19H21FN6OS.ClH/c1-12(14-7-15(24)9-25-8-14)26-21-28-17(18-19(29-21)27-13(2)35-18)20(32)31-10-16(11-31)30(6)22(33)34-23(3,4)5;1-4-12-8-26(9-12)18(27)15-16-17(23-11(3)28-16)25-19(24-15)22-10(2)13-5-14(20)7-21-6-13;/h7-9,12,16H,10-11H2,1-6H3,(H,26,28,29);5-7,10,12H,4,8-9H2,1-3H3,(H,22,24,25);1H/t12-;10-;/m00./s1
• InChIKey: WHTBYTBTSYYVFO-BBLGEKMZSA-N
• XLogP: 7.80
• TPSA: 197.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.53
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(N(C)C(=O)OC(C)(C)C)C3)c2s1.Cl.

What is the InChIKey of 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?

The InChIKey is WHTBYTBTSYYVFO-BBLGEKMZSA-N. The full InChI is InChI=1S/C23H28FN7O3S.C19H21FN6OS.ClH/c1-12(14-7-15(24)9-25-8-14)26-21-28-17(18-19(29-21)27-13(2)35-18)20(32)31-10-16(11-31)30(6)22(33)34-23(3,4)5;1-4-12-8-26(9-12)18(27)15-16-17(23-11(3)28-16)25-19(24-15)22-10(2)13-5-14(20)7-21-6-13;/h7-9,12,16H,10-11H2,1-6H3,(H,26,28,29);5-7,10,12H,4,8-9H2,1-3H3,(H,22,24,25);1H/t12-;10-;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 938.53 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159464739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).