tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate

C32H29FN6O6S — CID 58485787

About tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate

tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 58485787) has the molecular formula C32H29FN6O6S and a molecular weight of 644.69 g/mol. Its IUPAC name is tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate
• PubChem CID: 58485787
• Molecular Formula: C32H29FN6O6S
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.19
• IUPAC Name: tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate
• SMILES: COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1
• InChI: InChI=1S/C32H29FN6O6S/c1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30/h5-9,12-19H,10-11H2,1-4H3
• InChIKey: PXECOJDQBIMPRV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 146.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate?

The IUPAC name of tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate (CID 58485787) is tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate.

What is the SMILES notation for tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate?

The canonical SMILES for tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.

What is the InChIKey of tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate?

The InChIKey is PXECOJDQBIMPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O6S/c1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30/h5-9,12-19H,10-11H2,1-4H3.

What are the key properties of tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate?

tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 644.69 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 58485787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).