(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

C23H20F3N9O4 — CID 146489971

About (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 146489971) 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-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
• PubChem CID: 146489971
• 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-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)N1CNc2c1c(=O)n(Cc1ccon1)c(=O)n2C
• InChI: InChI=1S/C23H20F3N9O4/c1-12(20(36)31-17-9-27-8-15(30-17)13-3-4-16(28-7-13)23(24,25)26)35-11-29-19-18(35)21(37)34(22(38)33(19)2)10-14-5-6-39-32-14/h3-9,12,29H,10-11H2,1-2H3,(H,30,31,36)/t12-/m0/s1
• InChIKey: VTWMKFVGSSORFM-LBPRGKRZSA-N
• XLogP: 1.67
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?

The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 146489971) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)N1CNc2c1c(=O)n(Cc1ccon1)c(=O)n2C.

What is the InChIKey of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?

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

What are the key properties of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 543.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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-8,9-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 146489971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).