2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid

C52H54F4N16O9S2 — CID 159778427

About 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid

2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid (PubChem CID 159778427) has the molecular formula C52H54F4N16O9S2 and a molecular weight of 1187.23 g/mol. Its IUPAC name is 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid
• PubChem CID: 159778427
• Molecular Formula: C52H54F4N16O9S2
• Molecular Weight: 1187.23 g/mol
• Exact Mass: 1186.36
• IUPAC Name: 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid
• SMILES: CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)O)n(C)c1=O.Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1
• InChI: InChI=1S/C26H26F2N8O4S.C13H12F2N4S.C13H16N4O5/c1-4-15(37)8-35-24(39)20-21(33(3)25(35)40)30-12-36(20)13(2)22(38)31-18-11-41-23(32-18)14-5-6-19(29-7-14)34-9-16-17(10-34)26(16,27)28;14-13(15)8-4-19(5-9(8)13)11-2-1-7(3-17-11)12-18-10(16)6-20-12;1-4-8(18)5-16-11(19)9-10(15(3)13(16)22)14-6-17(9)7(2)12(20)21/h5-7,11-13,16-17H,4,8-10H2,1-3H3,(H,31,38);1-3,6,8-9H,4-5,16H2;6-7H,4-5H2,1-3H3,(H,20,21)/t13-,16?,17?;;7-/m0.0/s1
• InChIKey: NHASVJGEVAAYJP-NFFRJABPSA-N
• XLogP: 4.31
• TPSA: 308.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.23
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid?

The IUPAC name of 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid (CID 159778427) is 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid.

What is the SMILES notation for 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid?

The canonical SMILES for 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)O)n(C)c1=O.Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1.

What is the InChIKey of 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid?

The InChIKey is NHASVJGEVAAYJP-NFFRJABPSA-N. The full InChI is InChI=1S/C26H26F2N8O4S.C13H12F2N4S.C13H16N4O5/c1-4-15(37)8-35-24(39)20-21(33(3)25(35)40)30-12-36(20)13(2)22(38)31-18-11-41-23(32-18)14-5-6-19(29-7-14)34-9-16-17(10-34)26(16,27)28;14-13(15)8-4-19(5-9(8)13)11-2-1-7(3-17-11)12-18-10(16)6-20-12;1-4-8(18)5-16-11(19)9-10(15(3)13(16)22)14-6-17(9)7(2)12(20)21/h5-7,11-13,16-17H,4,8-10H2,1-3H3,(H,31,38);1-3,6,8-9H,4-5,16H2;6-7H,4-5H2,1-3H3,(H,20,21)/t13-,16?,17?;;7-/m0.0/s1.

What are the key properties of 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid?

2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid has a molecular weight of 1187.23 g/mol, XLogP of 4.31, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-amine;(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanoic acid is sourced from PubChem (CID 159778427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).