(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C46H52BClN16O4 — CID 158000548

About (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158000548) has the molecular formula C46H52BClN16O4 and a molecular weight of 939.29 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 158000548
• Molecular Formula: C46H52BClN16O4
• Molecular Weight: 939.29 g/mol
• Exact Mass: 938.41
• IUPAC Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CNc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.CNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H20N8O.C14H13ClN6O.C12H19BN2O2/c1-21-17-5-2-13(10-24-17)15-3-4-16-19(25-15)28(14-6-9-27(16)12-14)20(29)26-18-11-22-7-8-23-18;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-11(2)12(3,4)17-13(16-11)9-6-7-10(14-5)15-8-9/h2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,21,24)(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6-8H,1-5H3,(H,14,15)/t14-;9-;/m00./s1
• InChIKey: FDRHCNSNBZFPGE-MPSYHLDTSA-N
• XLogP: 6.18
• TPSA: 216.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.29
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158000548) is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CNc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.CNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is FDRHCNSNBZFPGE-MPSYHLDTSA-N. The full InChI is InChI=1S/C20H20N8O.C14H13ClN6O.C12H19BN2O2/c1-21-17-5-2-13(10-24-17)15-3-4-16-19(25-15)28(14-6-9-27(16)12-14)20(29)26-18-11-22-7-8-23-18;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-11(2)12(3,4)17-13(16-11)9-6-7-10(14-5)15-8-9/h2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,21,24)(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6-8H,1-5H3,(H,14,15)/t14-;9-;/m00./s1.

What are the key properties of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 939.29 g/mol, XLogP of 6.18, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).