N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C42H46BBrN14O10S2 — CID 158350995

About N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158350995) has the molecular formula C42H46BBrN14O10S2 and a molecular weight of 1061.77 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 158350995
• Molecular Formula: C42H46BBrN14O10S2
• Molecular Weight: 1061.77 g/mol
• Exact Mass: 1060.22
• IUPAC Name: N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cnc(N)nc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C
• InChI: InChI=1S/C18H17N7O4S.C14H13BrN4O4S.C10H16BN3O2/c1-10(26)25-30(28,29)13-4-2-11(3-5-13)6-15(27)16-17(19)21-9-14(24-16)12-7-22-18(20)23-8-12;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h2-5,7-9H,6H2,1H3,(H2,19,21)(H,25,26)(H2,20,22,23);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-6H,1-4H3,(H2,12,13,14)
• InChIKey: GSHWNJCDSDTATE-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 386.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.77
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158350995) is N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cnc(N)nc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.

What is the InChIKey of N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is GSHWNJCDSDTATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S.C14H13BrN4O4S.C10H16BN3O2/c1-10(26)25-30(28,29)13-4-2-11(3-5-13)6-15(27)16-17(19)21-9-14(24-16)12-7-22-18(20)23-8-12;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h2-5,7-9H,6H2,1H3,(H2,19,21)(H,25,26)(H2,20,22,23);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-6H,1-4H3,(H2,12,13,14).

What are the key properties of N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1061.77 g/mol, XLogP of 1.78, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-amino-6-(2-aminopyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158350995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).