5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile

C21H18BrN11O — CID 71115436

About 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile

5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile (PubChem CID 71115436) has the molecular formula C21H18BrN11O and a molecular weight of 520.36 g/mol. Its IUPAC name is 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile
• PubChem CID: 71115436
• Molecular Formula: C21H18BrN11O
• Molecular Weight: 520.36 g/mol
• Exact Mass: 519.09
• IUPAC Name: 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1ncc(-c2cnn3c(N)c(Br)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
• InChI: InChI=1S/C21H18BrN11O/c22-16-17(10-3-12-1-2-13(4-10)32(12)21(34)19-27-9-28-31-19)30-20-14(8-29-33(20)18(16)24)11-6-25-15(5-23)26-7-11/h6-10,12-13H,1-4,24H2,(H,27,28,31)/t10?,12-,13+
• InChIKey: IGCRTYGHXWEHHQ-VGPLMAKISA-N
• XLogP: 2.07
• TPSA: 167.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.36
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile (CID 71115436) is 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(-c2cnn3c(N)c(Br)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1.

What is the InChIKey of 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile?

The InChIKey is IGCRTYGHXWEHHQ-VGPLMAKISA-N. The full InChI is InChI=1S/C21H18BrN11O/c22-16-17(10-3-12-1-2-13(4-10)32(12)21(34)19-27-9-28-31-19)30-20-14(8-29-33(20)18(16)24)11-6-25-15(5-23)26-7-11/h6-10,12-13H,1-4,24H2,(H,27,28,31)/t10?,12-,13+.

What are the key properties of 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile?

5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 520.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-amino-6-bromo-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 71115436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).