3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C71H77Br4N25OS — CID 158001222

About 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158001222) has the molecular formula C71H77Br4N25OS and a molecular weight of 1648.25 g/mol. Its IUPAC name is 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158001222
• Molecular Formula: C71H77Br4N25OS
• Molecular Weight: 1648.25 g/mol
• Exact Mass: 1643.32
• IUPAC Name: 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3ccc(-c4csnn4)cc3)cc(C3CCNCC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.[O-][n+]1cccc(CNc2cc(C3CCNCC3)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C20H20BrN7S.C17H19BrN6O.2C17H19BrN6/c21-16-11-24-28-19(9-17(25-20(16)28)15-5-7-22-8-6-15)23-10-13-1-3-14(4-2-13)18-12-29-27-26-18;18-14-10-21-24-16(20-9-12-2-1-7-23(25)11-12)8-15(22-17(14)24)13-3-5-19-6-4-13;18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)13-4-2-6-20-10-13;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h1-4,9,11-12,15,22-23H,5-8,10H2;1-2,7-8,10-11,13,19-20H,3-6,9H2;1,3,5,7-8,11,13,20-21H,2,4,6,9-10H2;1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2
• InChIKey: FDTLLLCQNOQKDY-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 295.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.25
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 158001222) is 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3ccc(-c4csnn4)cc3)cc(C3CCNCC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.[O-][n+]1cccc(CNc2cc(C3CCNCC3)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is FDTLLLCQNOQKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7S.C17H19BrN6O.2C17H19BrN6/c21-16-11-24-28-19(9-17(25-20(16)28)15-5-7-22-8-6-15)23-10-13-1-3-14(4-2-13)18-12-29-27-26-18;18-14-10-21-24-16(20-9-12-2-1-7-23(25)11-12)8-15(22-17(14)24)13-3-5-19-6-4-13;18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)13-4-2-6-20-10-13;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h1-4,9,11-12,15,22-23H,5-8,10H2;1-2,7-8,10-11,13,19-20H,3-6,9H2;1,3,5,7-8,11,13,20-21H,2,4,6,9-10H2;1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2.

What are the key properties of 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1648.25 g/mol, XLogP of 12.23, 17 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158001222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).