6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C35H40Br2N10O2S2 — CID 158447593

About 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 158447593) has the molecular formula C35H40Br2N10O2S2 and a molecular weight of 856.71 g/mol. Its IUPAC name is 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• PubChem CID: 158447593
• Molecular Formula: C35H40Br2N10O2S2
• Molecular Weight: 856.71 g/mol
• Exact Mass: 854.11
• IUPAC Name: 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3cccs3)cnn12
• InChI: InChI=1S/C20H24BrN5O2S.C15H16BrN5S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;16-12-13(9-3-1-5-18-7-9)20-15-10(11-4-2-6-22-11)8-19-21(15)14(12)17/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;2,4,6,8-9,18H,1,3,5,7,17H2
• InChIKey: HDORTCIYFGMKSU-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 153.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.71
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The IUPAC name of 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 158447593) is 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The canonical SMILES for 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3cccs3)cnn12.

What is the InChIKey of 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The InChIKey is HDORTCIYFGMKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S.C15H16BrN5S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;16-12-13(9-3-1-5-18-7-9)20-15-10(11-4-2-6-22-11)8-19-21(15)14(12)17/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;2,4,6,8-9,18H,1,3,5,7,17H2.

What are the key properties of 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 856.71 g/mol, XLogP of 8.19, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158447593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).