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

C23H20F3N9O4 — CID 139269407

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

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269407) has the molecular formula C23H20F3N9O4 and a molecular weight of 543.47 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 139269407
• Molecular Formula: C23H20F3N9O4
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.16
• IUPAC Name: (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccon1)C(=O)N2C
• InChI: InChI=1S/C23H20F3N9O4/c1-12(19(36)31-16-5-3-4-15(30-16)13-8-27-21(28-9-13)23(24,25)26)35-11-29-18-17(35)20(37)34(22(38)33(18)2)10-14-6-7-39-32-14/h3-9,11-12,17-18H,10H2,1-2H3,(H,30,31,36)/t12-,17?,18?/m0/s1
• InChIKey: XEMRFONYBUBYPC-KAMYHZANSA-N
• XLogP: 2.01
• TPSA: 150.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269407) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

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

The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccon1)C(=O)N2C.

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

The InChIKey is XEMRFONYBUBYPC-KAMYHZANSA-N. The full InChI is InChI=1S/C23H20F3N9O4/c1-12(19(36)31-16-5-3-4-15(30-16)13-8-27-21(28-9-13)23(24,25)26)35-11-29-18-17(35)20(37)34(22(38)33(18)2)10-14-6-7-39-32-14/h3-9,11-12,17-18H,10H2,1-2H3,(H,30,31,36)/t12-,17?,18?/m0/s1.

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

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 543.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).