2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol

C27H36Br2N8O2S — CID 158781405

About 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol

2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol (PubChem CID 158781405) has the molecular formula C27H36Br2N8O2S and a molecular weight of 696.51 g/mol. Its IUPAC name is 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol
• PubChem CID: 158781405
• Molecular Formula: C27H36Br2N8O2S
• Molecular Weight: 696.51 g/mol
• Exact Mass: 694.10
• IUPAC Name: 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol
• SMILES: CSc1cc(N2CCCC[C@H]2CCO)nc2c(Br)cnn12.OCC[C@@H]1CCCCN1c1ccn2ncc(Br)c2n1
• InChI: InChI=1S/C14H19BrN4OS.C13H17BrN4O/c1-21-13-8-12(17-14-11(15)9-16-19(13)14)18-6-3-2-4-10(18)5-7-20;14-11-9-15-18-7-4-12(16-13(11)18)17-6-2-1-3-10(17)5-8-19/h8-10,20H,2-7H2,1H3;4,7,9-10,19H,1-3,5-6,8H2/t2*10-/m00/s1
• InChIKey: IRCXVPMSXAABCP-LARVRRBISA-N
• XLogP: 5.19
• TPSA: 107.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol (CID 158781405) is 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol is CSc1cc(N2CCCC[C@H]2CCO)nc2c(Br)cnn12.OCC[C@@H]1CCCCN1c1ccn2ncc(Br)c2n1.

What is the InChIKey of 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol?

The InChIKey is IRCXVPMSXAABCP-LARVRRBISA-N. The full InChI is InChI=1S/C14H19BrN4OS.C13H17BrN4O/c1-21-13-8-12(17-14-11(15)9-16-19(13)14)18-6-3-2-4-10(18)5-7-20;14-11-9-15-18-7-4-12(16-13(11)18)17-6-2-1-3-10(17)5-8-19/h8-10,20H,2-7H2,1H3;4,7,9-10,19H,1-3,5-6,8H2/t2*10-/m00/s1.

What are the key properties of 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol?

2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol has a molecular weight of 696.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol is sourced from PubChem (CID 158781405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).