6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine

C22H21BrN6 — CID 170247391

About 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine

6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine (PubChem CID 170247391) has the molecular formula C22H21BrN6 and a molecular weight of 449.36 g/mol. Its IUPAC name is 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine.

Molecular Properties

• Compound Name: 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
• PubChem CID: 170247391
• Molecular Formula: C22H21BrN6
• Molecular Weight: 449.36 g/mol
• Exact Mass: 448.10
• IUPAC Name: 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
• SMILES: Nc1n[nH]c2cc([C@@H]3Nc4c(Br)cc5[nH]ncc5c4[C@H]4[C@@H]5CC[C@H](C5)[C@H]43)ccc12
• InChI: InChI=1S/C22H21BrN6/c23-14-7-16-13(8-25-27-16)19-17-9-1-2-10(5-9)18(17)20(26-21(14)19)11-3-4-12-15(6-11)28-29-22(12)24/h3-4,6-10,17-18,20,26H,1-2,5H2,(H,25,27)(H3,24,28,29)/t9-,10-,17+,18-,20+/m1/s1
• InChIKey: GSNUTUVGPSHGHY-RAQBLGLESA-N
• XLogP: 5.08
• TPSA: 95.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The IUPAC name of 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine (CID 170247391) is 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine.

What is the SMILES notation for 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The canonical SMILES for 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine is Nc1n[nH]c2cc([C@@H]3Nc4c(Br)cc5[nH]ncc5c4[C@H]4[C@@H]5CC[C@H](C5)[C@H]43)ccc12.

What is the InChIKey of 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The InChIKey is GSNUTUVGPSHGHY-RAQBLGLESA-N. The full InChI is InChI=1S/C22H21BrN6/c23-14-7-16-13(8-25-27-16)19-17-9-1-2-10(5-9)18(17)20(26-21(14)19)11-3-4-12-15(6-11)28-29-22(12)24/h3-4,6-10,17-18,20,26H,1-2,5H2,(H,25,27)(H3,24,28,29)/t9-,10-,17+,18-,20+/m1/s1.

What are the key properties of 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine has a molecular weight of 449.36 g/mol, XLogP of 5.08, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine is sourced from PubChem (CID 170247391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).