N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H21FN6O3 — CID 10138651

About N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10138651) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10138651
• Molecular Formula: C23H21FN6O3
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.17
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cnc(-c5ccncc5)nc4C3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H21FN6O3/c1-14(31)26-10-18-12-30(23(32)33-18)17-2-3-21(19(24)8-17)29-11-16-9-27-22(28-20(16)13-29)15-4-6-25-7-5-15/h2-9,18H,10-13H2,1H3,(H,26,31)/t18-/m0/s1
• InChIKey: BAURSDPREDORAB-SFHVURJKSA-N
• XLogP: 2.66
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10138651) is N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cnc(-c5ccncc5)nc4C3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is BAURSDPREDORAB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-14(31)26-10-18-12-30(23(32)33-18)17-2-3-21(19(24)8-17)29-11-16-9-27-22(28-20(16)13-29)15-4-6-25-7-5-15/h2-9,18H,10-13H2,1H3,(H,26,31)/t18-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 448.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10138651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).