3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C48H55FN8O12P2S2 — CID 156816640

About 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156816640) has the molecular formula C48H55FN8O12P2S2 and a molecular weight of 1081.09 g/mol. Its IUPAC name is 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
• PubChem CID: 156816640
• Molecular Formula: C48H55FN8O12P2S2
• Molecular Weight: 1081.09 g/mol
• Exact Mass: 1080.28
• IUPAC Name: 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
• SMILES: CCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCC(C)OP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4)OC(C)C)cc3)cnc2N)cc1
• InChI: InChI=1S/C48H55FN8O12P2S2/c1-7-66-71(61,67-8-2)48(49)73(64,65)39-25-21-37(22-26-39)55-47(59)43-45(51)53-28-41(57-43)35-17-13-33(14-18-35)12-11-32(6)69-70(60,68-30(3)4)29-72(62,63)38-23-19-36(20-24-38)54-46(58)42-44(50)52-27-40(56-42)34-15-9-31(5)10-16-34/h9-10,13-28,30,32,48H,7-8,11-12,29H2,1-6H3,(H2,50,52)(H2,51,53)(H,54,58)(H,55,59)
• InChIKey: RMKQVPAHUKLJHV-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 301.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.09
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156816640) is 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCC(C)OP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4)OC(C)C)cc3)cnc2N)cc1.

What is the InChIKey of 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

The InChIKey is RMKQVPAHUKLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN8O12P2S2/c1-7-66-71(61,67-8-2)48(49)73(64,65)39-25-21-37(22-26-39)55-47(59)43-45(51)53-28-41(57-43)35-17-13-33(14-18-35)12-11-32(6)69-70(60,68-30(3)4)29-72(62,63)38-23-19-36(20-24-38)54-46(58)42-44(50)52-27-40(56-42)34-15-9-31(5)10-16-34/h9-10,13-28,30,32,48H,7-8,11-12,29H2,1-6H3,(H2,50,52)(H2,51,53)(H,54,58)(H,55,59).

What are the key properties of 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?

3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 1081.09 g/mol, XLogP of 9.26, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).