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

C44H48BClN16O4 — CID 159078396

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

(9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159078396) has the molecular formula C44H48BClN16O4 and a molecular weight of 911.24 g/mol. Its IUPAC name is (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 159078396
• Molecular Formula: C44H48BClN16O4
• Molecular Weight: 911.24 g/mol
• Exact Mass: 910.38
• IUPAC Name: (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Nc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C19H18N8O.C14H13ClN6O.C11H17BN2O2/c20-16-4-1-12(9-23-16)14-2-3-15-18(24-14)27(13-5-8-26(15)11-13)19(28)25-17-10-21-6-7-22-17;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;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h1-4,6-7,9-10,13H,5,8,11H2,(H2,20,23)(H,22,25,28);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);5-7H,1-4H3,(H2,13,14)/t13-;9-;/m00./s1
• InChIKey: KANQXPVWZFTNIB-BUFFXOTCSA-N
• XLogP: 5.27
• TPSA: 244.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.24
LogP ≤ 5	5.27
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-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159078396) is (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

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

The canonical SMILES for (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Nc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

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

The InChIKey is KANQXPVWZFTNIB-BUFFXOTCSA-N. The full InChI is InChI=1S/C19H18N8O.C14H13ClN6O.C11H17BN2O2/c20-16-4-1-12(9-23-16)14-2-3-15-18(24-14)27(13-5-8-26(15)11-13)19(28)25-17-10-21-6-7-22-17;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;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h1-4,6-7,9-10,13H,5,8,11H2,(H2,20,23)(H,22,25,28);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);5-7H,1-4H3,(H2,13,14)/t13-;9-;/m00./s1.

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

(9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 911.24 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(6-amino-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159078396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).