(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

C26H28F2N8O4S — CID 146223400

About (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (PubChem CID 146223400) has the molecular formula C26H28F2N8O4S and a molecular weight of 586.63 g/mol. Its IUPAC name is (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
• PubChem CID: 146223400
• Molecular Formula: C26H28F2N8O4S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.19
• IUPAC Name: (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
• SMILES: CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC(C)C(F)(F)C4)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C26H28F2N8O4S/c1-5-17(37)10-35-24(39)20-21(33(4)25(35)40)30-13-36(20)15(3)22(38)31-18-11-41-23(32-18)16-6-7-19(29-8-16)34-9-14(2)26(27,28)12-34/h6-8,11,13-15H,5,9-10,12H2,1-4H3,(H,31,38)/t14?,15-/m0/s1
• InChIKey: GOXJNUGMFXZTQH-LOACHALJSA-N
• XLogP: 2.69
• TPSA: 137.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The IUPAC name of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (CID 146223400) is (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC(C)C(F)(F)C4)nc3)n2)n(C)c1=O.

What is the InChIKey of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

The InChIKey is GOXJNUGMFXZTQH-LOACHALJSA-N. The full InChI is InChI=1S/C26H28F2N8O4S/c1-5-17(37)10-35-24(39)20-21(33(4)25(35)40)30-13-36(20)15(3)22(38)31-18-11-41-23(32-18)16-6-7-19(29-8-16)34-9-14(2)26(27,28)12-34/h6-8,11,13-15H,5,9-10,12H2,1-4H3,(H,31,38)/t14?,15-/m0/s1.

What are the key properties of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?

(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide has a molecular weight of 586.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 146223400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).