(2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C45H56F2N12O8S2 — CID 162123920

About (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

(2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 162123920) has the molecular formula C45H56F2N12O8S2 and a molecular weight of 995.15 g/mol. Its IUPAC name is (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
• PubChem CID: 162123920
• Molecular Formula: C45H56F2N12O8S2
• Molecular Weight: 995.15 g/mol
• Exact Mass: 994.38
• IUPAC Name: (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
• SMILES: COC(=O)[C@@H](C)CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H29FN6O4S.C22H27FN6O4S/c1-14(21(31)33-5)12-30(22(32)34-23(2,3)4)10-8-17-29-18-19(27-13-28-20(18)35-17)26-11-16-15(24)7-6-9-25-16;1-13(20(30)31)11-29(21(32)33-22(2,3)4)9-7-16-28-17-18(26-12-27-19(17)34-16)25-10-15-14(23)6-5-8-24-15/h6-7,9,13-14H,8,10-12H2,1-5H3,(H,26,27,28);5-6,8,12-13H,7,9-11H2,1-4H3,(H,30,31)(H,25,26,27)/t14-;13-/m00/s1
• InChIKey: ZHTVQHNQZXDSNQ-ALKXEWLGSA-N
• XLogP: 7.55
• TPSA: 249.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.15
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?

The IUPAC name of (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 162123920) is (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

What is the SMILES notation for (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?

The canonical SMILES for (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?

The InChIKey is ZHTVQHNQZXDSNQ-ALKXEWLGSA-N. The full InChI is InChI=1S/C23H29FN6O4S.C22H27FN6O4S/c1-14(21(31)33-5)12-30(22(32)34-23(2,3)4)10-8-17-29-18-19(27-13-28-20(18)35-17)26-11-16-15(24)7-6-9-25-16;1-13(20(30)31)11-29(21(32)33-22(2,3)4)9-7-16-28-17-18(26-12-27-19(17)34-16)25-10-15-14(23)6-5-8-24-15/h6-7,9,13-14H,8,10-12H2,1-5H3,(H,26,27,28);5-6,8,12-13H,7,9-11H2,1-4H3,(H,30,31)(H,25,26,27)/t14-;13-/m00/s1.

What are the key properties of (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?

(2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 995.15 g/mol, XLogP of 7.55, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid;methyl (2S)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 162123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).