(2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide

C26H29FN4O3 — CID 93134716

About (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide

(2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (PubChem CID 93134716) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• PubChem CID: 93134716
• Molecular Formula: C26H29FN4O3
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• SMILES: Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](CC(C)C)C(=O)Nc2ccc(F)cc2)C3)c1
• InChI: InChI=1S/C26H29FN4O3/c1-15(2)12-20(24(32)28-19-10-8-18(27)9-11-19)31-14-21-22(25(31)33)23(29-26(34)30(21)4)17-7-5-6-16(3)13-17/h5-11,13,15,20,23H,12,14H2,1-4H3,(H,28,32)(H,29,34)/t20-,23+/m1/s1
• InChIKey: JXPQKVPSRUICAJ-OFNKIYASSA-N
• XLogP: 3.98
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide?

The IUPAC name of (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (CID 93134716) is (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

What is the SMILES notation for (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide?

The canonical SMILES for (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](CC(C)C)C(=O)Nc2ccc(F)cc2)C3)c1.

What is the InChIKey of (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide?

The InChIKey is JXPQKVPSRUICAJ-OFNKIYASSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-15(2)12-20(24(32)28-19-10-8-18(27)9-11-19)31-14-21-22(25(31)33)23(29-26(34)30(21)4)17-7-5-6-16(3)13-17/h5-11,13,15,20,23H,12,14H2,1-4H3,(H,28,32)(H,29,34)/t20-,23+/m1/s1.

What are the key properties of (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide?

(2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide has a molecular weight of 464.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is sourced from PubChem (CID 93134716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).