3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C48H55FN8O11P2S2 — CID 156816788

About 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156816788) has the molecular formula C48H55FN8O11P2S2 and a molecular weight of 1065.09 g/mol. Its IUPAC name is 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
• PubChem CID: 156816788
• Molecular Formula: C48H55FN8O11P2S2
• Molecular Weight: 1065.09 g/mol
• Exact Mass: 1064.29
• IUPAC Name: 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
• SMILES: CCOP(=O)(OCCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)C(C)(C)P(=O)(OCC)OCC)cc3)n2)cc1)C(F)S(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
• InChI: InChI=1S/C48H55FN8O11P2S2/c1-7-65-69(60,47(49)71(62)37-24-20-35(21-25-37)54-45(58)41-43(50)52-29-39(56-41)33-16-12-31(4)13-17-33)68-28-10-11-32-14-18-34(19-15-32)40-30-53-44(51)42(57-40)46(59)55-36-22-26-38(27-23-36)72(63,64)48(5,6)70(61,66-8-2)67-9-3/h12-27,29-30,47H,7-11,28H2,1-6H3,(H2,50,52)(H2,51,53)(H,54,58)(H,55,59)
• InChIKey: QXFGSMKYKBOKOC-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 284.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.09
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156816788) is 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(OCCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)C(C)(C)P(=O)(OCC)OCC)cc3)n2)cc1)C(F)S(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.

What is the InChIKey of 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The InChIKey is QXFGSMKYKBOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN8O11P2S2/c1-7-65-69(60,47(49)71(62)37-24-20-35(21-25-37)54-45(58)41-43(50)52-29-39(56-41)33-16-12-31(4)13-17-33)68-28-10-11-32-14-18-34(19-15-32)40-30-53-44(51)42(57-40)46(59)55-36-22-26-38(27-23-36)72(63,64)48(5,6)70(61,66-8-2)67-9-3/h12-27,29-30,47H,7-11,28H2,1-6H3,(H2,50,52)(H2,51,53)(H,54,58)(H,55,59).

What are the key properties of 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 1065.09 g/mol, XLogP of 9.59, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).