(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate

C53H52F4N16O7S2 — CID 158594763

About (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 158594763) has the molecular formula C53H52F4N16O7S2 and a molecular weight of 1165.23 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate
• PubChem CID: 158594763
• Molecular Formula: C53H52F4N16O7S2
• Molecular Weight: 1165.23 g/mol
• Exact Mass: 1164.36
• IUPAC Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate
• SMILES: CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OC)n(C)c1=O.Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1
• InChI: InChI=1S/C26H24F2N8O3S.C14H16N4O4.C13H12F2N4S/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;1-5-6-7-17-12(19)10-11(16(3)14(17)21)15-8-18(10)9(2)13(20)22-4;14-13(15)8-4-19(5-9(8)13)11-2-1-7(3-17-11)12-18-10(16)6-20-12/h6-7,9,12-14,16-17H,8,10-11H2,1-3H3,(H,31,37);8-9H,7H2,1-4H3;1-3,6,8-9H,4-5,16H2/t14-,16?,17?;9-;/m00./s1
• InChIKey: HUWRHNCQQLVMIM-JGMGEEPMSA-N
• XLogP: 4.48
• TPSA: 263.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.23
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate?

The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate (CID 158594763) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate.

What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate?

The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate is CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OC)n(C)c1=O.Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1.

What is the InChIKey of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate?

The InChIKey is HUWRHNCQQLVMIM-JGMGEEPMSA-N. The full InChI is InChI=1S/C26H24F2N8O3S.C14H16N4O4.C13H12F2N4S/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;1-5-6-7-17-12(19)10-11(16(3)14(17)21)15-8-18(10)9(2)13(20)22-4;14-13(15)8-4-19(5-9(8)13)11-2-1-7(3-17-11)12-18-10(16)6-20-12/h6-7,9,12-14,16-17H,8,10-11H2,1-3H3,(H,31,37);8-9H,7H2,1-4H3;1-3,6,8-9H,4-5,16H2/t14-,16?,17?;9-;/m00./s1.

What are the key properties of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate?

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 1165.23 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;methyl (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 158594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).