5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine

C57H65F3N18O7S3 — CID 158198362

About 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine

5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine (PubChem CID 158198362) has the molecular formula C57H65F3N18O7S3 and a molecular weight of 1267.46 g/mol. Its IUPAC name is 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine.

Molecular Properties

• Compound Name: 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine
• PubChem CID: 158198362
• Molecular Formula: C57H65F3N18O7S3
• Molecular Weight: 1267.46 g/mol
• Exact Mass: 1266.44
• IUPAC Name: 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine
• SMILES: COCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.COCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.COCC1CNC1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
• InChI: InChI=1S/2C19H21FN6O2S.C14H12FN5O2S.C5H11NO/c2*1-10(13-4-14(20)6-21-5-13)22-19-24-15(16-17(25-19)23-11(2)29-16)18(27)26-7-12(8-26)9-28-3;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-7-4-5-2-6-3-5/h2*4-6,10,12H,7-9H2,1-3H3,(H,22,24,25);3-6H,1-2H3,(H,21,22)(H,17,19,20);5-6H,2-4H2,1H3/t2*10-;6-;/m000./s1
• InChIKey: GAPRCFLBFKMVTD-SRNNULFOSA-N
• XLogP: 8.29
• TPSA: 308.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.46
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine?

The IUPAC name of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine (CID 158198362) is 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine.

What is the SMILES notation for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine?

The canonical SMILES for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine is COCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.COCC1CN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.COCC1CNC1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.

What is the InChIKey of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine?

The InChIKey is GAPRCFLBFKMVTD-SRNNULFOSA-N. The full InChI is InChI=1S/2C19H21FN6O2S.C14H12FN5O2S.C5H11NO/c2*1-10(13-4-14(20)6-21-5-13)22-19-24-15(16-17(25-19)23-11(2)29-16)18(27)26-7-12(8-26)9-28-3;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-7-4-5-2-6-3-5/h2*4-6,10,12H,7-9H2,1-3H3,(H,22,24,25);3-6H,1-2H3,(H,21,22)(H,17,19,20);5-6H,2-4H2,1H3/t2*10-;6-;/m000./s1.

What are the key properties of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine?

5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine has a molecular weight of 1267.46 g/mol, XLogP of 8.29, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine is sourced from PubChem (CID 158198362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).