4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide

C26H28F3N5O3 — CID 42873685

About 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide

4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide (PubChem CID 42873685) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide
• PubChem CID: 42873685
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide
• SMILES: CC(C)CC(C(=O)NCc1ccncc1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C
• InChI: InChI=1S/C26H28F3N5O3/c1-15(2)12-19(23(35)31-13-16-8-10-30-11-9-16)34-14-20-21(24(34)36)22(32-25(37)33(20)3)17-6-4-5-7-18(17)26(27,28)29/h4-11,15,19,22H,12-14H2,1-3H3,(H,31,35)(H,32,37)
• InChIKey: QIOUSJZMDGEMSP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The IUPAC name of 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide (CID 42873685) is 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide.

What is the SMILES notation for 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The canonical SMILES for 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide is CC(C)CC(C(=O)NCc1ccncc1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C.

What is the InChIKey of 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The InChIKey is QIOUSJZMDGEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15(2)12-19(23(35)31-13-16-8-10-30-11-9-16)34-14-20-21(24(34)36)22(32-25(37)33(20)3)17-6-4-5-7-18(17)26(27,28)29/h4-11,15,19,22H,12-14H2,1-3H3,(H,31,35)(H,32,37).

What are the key properties of 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide?

4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide has a molecular weight of 515.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide is sourced from PubChem (CID 42873685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).