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

C24H21F3N10O3 — CID 139269300

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

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 139269300) has the molecular formula C24H21F3N10O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• PubChem CID: 139269300
• Molecular Formula: C24H21F3N10O3
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.18
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C
• InChI: InChI=1S/C24H21F3N10O3/c1-13(20(38)34-17-10-28-9-16(33-17)14-7-30-22(31-8-14)24(25,26)27)37-12-32-19-18(37)21(39)36(23(40)35(19)2)11-15-5-3-4-6-29-15/h3-10,12-13,18-19H,11H2,1-2H3,(H,33,34,38)/t13-,18?,19?/m0/s1
• InChIKey: MRNXBSSIMVKBHI-MDAWKPQNSA-N
• XLogP: 1.81
• TPSA: 149.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 139269300) is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C.

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

The InChIKey is MRNXBSSIMVKBHI-MDAWKPQNSA-N. The full InChI is InChI=1S/C24H21F3N10O3/c1-13(20(38)34-17-10-28-9-16(33-17)14-7-30-22(31-8-14)24(25,26)27)37-12-32-19-18(37)21(39)36(23(40)35(19)2)11-15-5-3-4-6-29-15/h3-10,12-13,18-19H,11H2,1-2H3,(H,33,34,38)/t13-,18?,19?/m0/s1.

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

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 554.49 g/mol, XLogP of 1.81, 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-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).