2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C28H32FN7O3S — CID 129176634

About 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129176634) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129176634
• Molecular Formula: C28H32FN7O3S
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2CCc1cc(F)ccc1CCCC#N
• InChI: InChI=1S/C28H32FN7O3S/c1-17(2)33-26(38)28(4,5)35-23(37)22-18(3)24(36-31-13-14-32-36)40-25(22)34(27(35)39)15-11-20-16-21(29)10-9-19(20)8-6-7-12-30/h9-10,13-14,16-17H,6-8,11,15H2,1-5H3,(H,33,38)
• InChIKey: JKORCMFDUXDTHZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129176634) is 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2CCc1cc(F)ccc1CCCC#N.

What is the InChIKey of 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is JKORCMFDUXDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c1-17(2)33-26(38)28(4,5)35-23(37)22-18(3)24(36-31-13-14-32-36)40-25(22)34(27(35)39)15-11-20-16-21(29)10-9-19(20)8-6-7-12-30/h9-10,13-14,16-17H,6-8,11,15H2,1-5H3,(H,33,38).

What are the key properties of 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 565.68 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129176634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).