(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

C23H23F3N8O4 — CID 139269401

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (PubChem CID 139269401) has the molecular formula C23H23F3N8O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• PubChem CID: 139269401
• Molecular Formula: C23H23F3N8O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.18
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
• SMILES: CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(C)c(C(F)(F)F)c3)n2)N(C)C1=O
• InChI: InChI=1S/C23H23F3N8O4/c1-11(35)9-33-21(37)17-19(32(4)22(33)38)29-10-34(17)13(3)20(36)31-16-5-6-27-18(30-16)14-7-15(23(24,25)26)12(2)28-8-14/h5-8,10,13,17,19H,9H2,1-4H3,(H,27,30,31,36)/t13-,17?,19?/m0/s1
• InChIKey: FOLRETMDNCEZTF-LJSZUPLFSA-N
• XLogP: 1.71
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (CID 139269401) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(C)c(C(F)(F)F)c3)n2)N(C)C1=O.

What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

The InChIKey is FOLRETMDNCEZTF-LJSZUPLFSA-N. The full InChI is InChI=1S/C23H23F3N8O4/c1-11(35)9-33-21(37)17-19(32(4)22(33)38)29-10-34(17)13(3)20(36)31-16-5-6-27-18(30-16)14-7-15(23(24,25)26)12(2)28-8-14/h5-8,10,13,17,19H,9H2,1-4H3,(H,27,30,31,36)/t13-,17?,19?/m0/s1.

What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide has a molecular weight of 532.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 139269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).