tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C36H46FN7O3S — CID 167308524

About tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 167308524) has the molecular formula C36H46FN7O3S and a molecular weight of 675.88 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 167308524
• Molecular Formula: C36H46FN7O3S
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.34
• IUPAC Name: tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: C=CCNC1CCN(c2ccc(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cn4)c3)cc2F)CC1
• InChI: InChI=1S/C36H46FN7O3S/c1-6-16-38-26-12-17-43(18-13-26)30-11-10-25(21-29(30)37)33(45)41-27-8-7-9-28(22-27)48-32-24-39-31(23-40-32)44-19-14-36(5,15-20-44)42-34(46)47-35(2,3)4/h6-11,21-24,26,38H,1,12-20H2,2-5H3,(H,41,45)(H,42,46)
• InChIKey: CSMONGVZKBAYRX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 167308524) is tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is C=CCNC1CCN(c2ccc(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cn4)c3)cc2F)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is CSMONGVZKBAYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN7O3S/c1-6-16-38-26-12-17-43(18-13-26)30-11-10-25(21-29(30)37)33(45)41-27-8-7-9-28(22-27)48-32-24-39-31(23-40-32)44-19-14-36(5,15-20-44)42-34(46)47-35(2,3)4/h6-11,21-24,26,38H,1,12-20H2,2-5H3,(H,41,45)(H,42,46).

What are the key properties of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 675.88 g/mol, XLogP of 6.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 167308524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).