2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile

C30H35FN6O5S — CID 147178680

About 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile

2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile (PubChem CID 147178680) has the molecular formula C30H35FN6O5S and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile
• PubChem CID: 147178680
• Molecular Formula: C30H35FN6O5S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.24
• IUPAC Name: 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OC(C)C)c1cc(F)ccc1OCC#N
• InChI: InChI=1S/C30H35FN6O5S/c1-17(2)14-24(38)30(6,7)36-26(39)25-19(5)27(37-33-11-12-34-37)43-28(25)35(29(36)40)16-23(42-18(3)4)21-15-20(31)8-9-22(21)41-13-10-32/h8-9,11-12,15,17-18,23H,13-14,16H2,1-7H3/t23-/m0/s1
• InChIKey: BZDLJQCMOSAPBN-QHCPKHFHSA-N
• XLogP: 4.67
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile?

The IUPAC name of 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile (CID 147178680) is 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile.

What is the SMILES notation for 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile?

The canonical SMILES for 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OC(C)C)c1cc(F)ccc1OCC#N.

What is the InChIKey of 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile?

The InChIKey is BZDLJQCMOSAPBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35FN6O5S/c1-17(2)14-24(38)30(6,7)36-26(39)25-19(5)27(37-33-11-12-34-37)43-28(25)35(29(36)40)16-23(42-18(3)4)21-15-20(31)8-9-22(21)41-13-10-32/h8-9,11-12,15,17-18,23H,13-14,16H2,1-7H3/t23-/m0/s1.

What are the key properties of 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile?

2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile has a molecular weight of 610.71 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-propan-2-yloxyethyl]-4-fluorophenoxy]acetonitrile is sourced from PubChem (CID 147178680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).