(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C23H21F3N8O4 — CID 118961077

About (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 118961077) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 118961077
• Molecular Formula: C23H21F3N8O4
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.16
• IUPAC Name: (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-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)n1cnc2c1c(=O)n(CC1COC1)c(=O)n2C
• InChI: InChI=1S/C23H21F3N8O4/c1-12(34-11-29-18-17(34)20(36)33(22(37)32(18)2)8-13-9-38-10-13)19(35)31-16-5-3-4-15(30-16)14-6-27-21(28-7-14)23(24,25)26/h3-7,11-13H,8-10H2,1-2H3,(H,30,31,35)/t12-/m0/s1
• InChIKey: HNDIXWLREJYYBI-LBPRGKRZSA-N
• XLogP: 1.61
• TPSA: 138.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 118961077) is (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

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

The canonical SMILES for (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-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)n1cnc2c1c(=O)n(CC1COC1)c(=O)n2C.

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

The InChIKey is HNDIXWLREJYYBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c1-12(34-11-29-18-17(34)20(36)33(22(37)32(18)2)8-13-9-38-10-13)19(35)31-16-5-3-4-15(30-16)14-6-27-21(28-7-14)23(24,25)26/h3-7,11-13H,8-10H2,1-2H3,(H,30,31,35)/t12-/m0/s1.

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

(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 530.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).