tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane

C45H44N8O4 — CID 159560284

About tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane

tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane (PubChem CID 159560284) has the molecular formula C45H44N8O4 and a molecular weight of 760.90 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
• PubChem CID: 159560284
• Molecular Formula: C45H44N8O4
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.35
• IUPAC Name: tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
• SMILES: C.C.CC(C)(C)OC(=O)NCc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.[C-]#[N+]c1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C24H24N4O3.C19H12N4O.2CH4/c1-24(2,3)31-23(30)25-13-16-9-11-17(12-10-16)19-14-28(18-7-5-4-6-8-18)21-20(19)22(29)27-15-26-21;1-20-14-9-7-13(8-10-14)16-11-23(15-5-3-2-4-6-15)18-17(16)19(24)22-12-21-18;;/h4-12,14-15H,13H2,1-3H3,(H,25,30)(H,26,27,29);2-12H,(H,21,22,24);2*1H4
• InChIKey: MGNCFPXIADRAKB-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 144.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The IUPAC name of tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane (CID 159560284) is tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane.

What is the SMILES notation for tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The canonical SMILES for tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane is C.C.CC(C)(C)OC(=O)NCc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.[C-]#[N+]c1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.

What is the InChIKey of tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The InChIKey is MGNCFPXIADRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C19H12N4O.2CH4/c1-24(2,3)31-23(30)25-13-16-9-11-17(12-10-16)19-14-28(18-7-5-4-6-8-18)21-20(19)22(29)27-15-26-21;1-20-14-9-7-13(8-10-14)16-11-23(15-5-3-2-4-6-15)18-17(16)19(24)22-12-21-18;;/h4-12,14-15H,13H2,1-3H3,(H,25,30)(H,26,27,29);2-12H,(H,21,22,24);2*1H4.

What are the key properties of tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane has a molecular weight of 760.90 g/mol, XLogP of 9.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate;5-(4-isocyanophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane is sourced from PubChem (CID 159560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).