tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate

C25H30FN7O3 — CID 126606224

About tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate

tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate (PubChem CID 126606224) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate
• PubChem CID: 126606224
• Molecular Formula: C25H30FN7O3
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.24
• IUPAC Name: tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate
• SMILES: [H]/N=C(\c1cnc2[nH]cc(C(=O)NC3(C)CC(NC(=O)OC(C)(C)C)C3)c2n1)c1ccc(F)cc1NC
• InChI: InChI=1S/C25H30FN7O3/c1-24(2,3)36-23(35)31-14-9-25(4,10-14)33-22(34)16-11-29-21-20(16)32-18(12-30-21)19(27)15-7-6-13(26)8-17(15)28-5/h6-8,11-12,14,27-28H,9-10H2,1-5H3,(H,29,30)(H,31,35)(H,33,34)/b27-19-
• InChIKey: WCSRWRRRLNNSTK-DIBXZPPDSA-N
• XLogP: 3.73
• TPSA: 144.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate (CID 126606224) is tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC3(C)CC(NC(=O)OC(C)(C)C)C3)c2n1)c1ccc(F)cc1NC.

What is the InChIKey of tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate?

The InChIKey is WCSRWRRRLNNSTK-DIBXZPPDSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-24(2,3)36-23(35)31-14-9-25(4,10-14)33-22(34)16-11-29-21-20(16)32-18(12-30-21)19(27)15-7-6-13(26)8-17(15)28-5/h6-8,11-12,14,27-28H,9-10H2,1-5H3,(H,29,30)(H,31,35)(H,33,34)/b27-19-.

What are the key properties of tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate?

tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate has a molecular weight of 495.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 126606224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).