(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide

C24H25F2N7O3S — CID 175255630

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 175255630) has the molecular formula C24H25F2N7O3S and a molecular weight of 529.57 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 175255630
• Molecular Formula: C24H25F2N7O3S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.17
• IUPAC Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide
• SMILES: C[C@H]1CCCN1c1ccc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)sc2F)cc1F
• InChI: InChI=1S/C24H25F2N7O3S/c1-12-6-5-9-32(12)16-8-7-14(10-15(16)25)17-19(26)37-23(28-17)29-21(34)13(2)33-11-27-20-18(33)22(35)31(4)24(36)30(20)3/h7-8,10-13H,5-6,9H2,1-4H3,(H,28,29,34)/t12-,13-/m0/s1
• InChIKey: RUNNRGCZFFMVGX-STQMWFEESA-N
• XLogP: 3.02
• TPSA: 107.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide (CID 175255630) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide is C[C@H]1CCCN1c1ccc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)sc2F)cc1F.

What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is RUNNRGCZFFMVGX-STQMWFEESA-N. The full InChI is InChI=1S/C24H25F2N7O3S/c1-12-6-5-9-32(12)16-8-7-14(10-15(16)25)17-19(26)37-23(28-17)29-21(34)13(2)33-11-27-20-18(33)22(35)31(4)24(36)30(20)3/h7-8,10-13H,5-6,9H2,1-4H3,(H,28,29,34)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide?

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 529.57 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 175255630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).