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

C24H24F2N8O5 — CID 130464529

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

(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 130464529) has the molecular formula C24H24F2N8O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
• PubChem CID: 130464529
• Molecular Formula: C24H24F2N8O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C24H24F2N8O5/c1-13(34-12-29-19-18(34)21(37)33(23(38)32(19)3)10-15(35)11-39-4)20(36)31-17-7-5-6-16(30-17)14-8-27-22(28-9-14)24(2,25)26/h5-9,12-13H,10-11H2,1-4H3,(H,30,31,36)/t13-/m0/s1
• InChIKey: QRXJWSUHTOPNQV-ZDUSSCGKSA-N
• XLogP: 1.28
• TPSA: 155.89 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	542.50
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 130464529) is (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

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

The canonical SMILES for (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-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)Nc2cccc(-c3cnc(C(C)(F)F)nc3)n2)n(C)c1=O.

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

The InChIKey is QRXJWSUHTOPNQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24F2N8O5/c1-13(34-12-29-19-18(34)21(37)33(23(38)32(19)3)10-15(35)11-39-4)20(36)31-17-7-5-6-16(30-17)14-8-27-22(28-9-14)24(2,25)26/h5-9,12-13H,10-11H2,1-4H3,(H,30,31,36)/t13-/m0/s1.

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

(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 542.50 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 130464529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).