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

C22H22FN5O3 — CID 93134564

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

2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 93134564) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 93134564
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: CN1C(=O)N[C@@H](c2ccc(F)cc2)C2=C1CN(CC(=O)NCCc1ccccn1)C2=O
• InChI: InChI=1S/C22H22FN5O3/c1-27-17-12-28(13-18(29)25-11-9-16-4-2-3-10-24-16)21(30)19(17)20(26-22(27)31)14-5-7-15(23)8-6-14/h2-8,10,20H,9,11-13H2,1H3,(H,25,29)(H,26,31)/t20-/m0/s1
• InChIKey: QYWJWHZUWLVBFX-FQEVSTJZSA-N
• XLogP: 1.37
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 93134564) is 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide is CN1C(=O)N[C@@H](c2ccc(F)cc2)C2=C1CN(CC(=O)NCCc1ccccn1)C2=O.

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

The InChIKey is QYWJWHZUWLVBFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-27-17-12-28(13-18(29)25-11-9-16-4-2-3-10-24-16)21(30)19(17)20(26-22(27)31)14-5-7-15(23)8-6-14/h2-8,10,20H,9,11-13H2,1H3,(H,25,29)(H,26,31)/t20-/m0/s1.

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

2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 93134564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).