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

C24H25F2N7O5S — CID 130464548

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

(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 130464548) has the molecular formula C24H25F2N7O5S and a molecular weight of 561.57 g/mol. Its IUPAC name is (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
• PubChem CID: 130464548
• Molecular Formula: C24H25F2N7O5S
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.16
• IUPAC Name: (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
• SMILES: COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O
• InChI: InChI=1S/C24H25F2N7O5S/c1-12-16(24(3,25)26)6-14(7-27-12)21-30-17(10-39-21)29-20(35)13(2)33-11-28-19-18(33)22(36)32(23(37)31(19)4)8-15(34)9-38-5/h6-7,10-11,13H,8-9H2,1-5H3,(H,29,35)/t13-/m0/s1
• InChIKey: RLNWJCVWHJHFLN-ZDUSSCGKSA-N
• XLogP: 2.25
• TPSA: 143.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 130464548) is (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

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

The canonical SMILES for (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.

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

The InChIKey is RLNWJCVWHJHFLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25F2N7O5S/c1-12-16(24(3,25)26)6-14(7-27-12)21-30-17(10-39-21)29-20(35)13(2)33-11-28-19-18(33)22(36)32(23(37)31(19)4)8-15(34)9-38-5/h6-7,10-11,13H,8-9H2,1-5H3,(H,29,35)/t13-/m0/s1.

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

(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 561.57 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 130464548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).