N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

C23H23F2N7O5S — CID 130464551

About N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 130464551) has the molecular formula C23H23F2N7O5S and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
• PubChem CID: 130464551
• Molecular Formula: C23H23F2N7O5S
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
• SMILES: COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O
• InChI: InChI=1S/C23H23F2N7O5S/c1-12-5-13(6-26-18(12)23(2,24)25)20-29-15(10-38-20)28-16(34)8-31-11-27-19-17(31)21(35)32(22(36)30(19)3)7-14(33)9-37-4/h5-6,10-11H,7-9H2,1-4H3,(H,28,34)
• InChIKey: XIPZVGWWLTWHOF-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 143.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The IUPAC name of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 130464551) is N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

What is the SMILES notation for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The canonical SMILES for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.

What is the InChIKey of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The InChIKey is XIPZVGWWLTWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O5S/c1-12-5-13(6-26-18(12)23(2,24)25)20-29-15(10-38-20)28-16(34)8-31-11-27-19-17(31)21(35)32(22(36)30(19)3)7-14(33)9-37-4/h5-6,10-11H,7-9H2,1-4H3,(H,28,34).

What are the key properties of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 547.54 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 130464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).