1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione

C26H26F2N8O3S — CID 146490060

About 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione

1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione (PubChem CID 146490060) has the molecular formula C26H26F2N8O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione
• PubChem CID: 146490060
• Molecular Formula: C26H26F2N8O3S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.18
• IUPAC Name: 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione
• SMILES: CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C26H26F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17,22,31,37H,8,10-11H2,1-3H3/t14-,16?,17?,22?/m0/s1
• InChIKey: IDZLRBWEGNNDRD-KTTHKCIZSA-N
• XLogP: 2.13
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione?

The IUPAC name of 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione (CID 146490060) is 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione?

The canonical SMILES for 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione is CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.

What is the InChIKey of 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione?

The InChIKey is IDZLRBWEGNNDRD-KTTHKCIZSA-N. The full InChI is InChI=1S/C26H26F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17,22,31,37H,8,10-11H2,1-3H3/t14-,16?,17?,22?/m0/s1.

What are the key properties of 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione?

1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione has a molecular weight of 568.61 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-2-ynyl-7-[(2S)-1-[[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 146490060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).