3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C89H104Br5N31O2 — CID 161390291

About 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 161390291) has the molecular formula C89H104Br5N31O2 and a molecular weight of 2039.55 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• PubChem CID: 161390291
• Molecular Formula: C89H104Br5N31O2
• Molecular Weight: 2039.55 g/mol
• Exact Mass: 2033.49
• IUPAC Name: 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• SMILES: Cn1cnc2cc(CNc3cc(C4CCCNC4)nc4c(Br)cnn34)ccc21.Cn1cnc2cc(CNc3cc(C4CCNCC4)nc4c(Br)cnn34)ccc21.Nc1cc(C2CCCNC2)nc2c(Br)cnn12.OC[C@@H]1CCCC[C@@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/2C20H22BrN7.2C19H23BrN6O.C11H14BrN5/c1-27-12-24-17-8-13(2-3-18(17)27)10-23-19-9-16(14-4-6-22-7-5-14)26-20-15(21)11-25-28(19)20;1-27-12-24-17-7-13(4-5-18(17)27)9-23-19-8-16(14-3-2-6-22-10-14)26-20-15(21)11-25-28(19)20;2*20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27;12-8-6-15-17-10(13)4-9(16-11(8)17)7-2-1-3-14-5-7/h2-3,8-9,11-12,14,22-23H,4-7,10H2,1H3;4-5,7-8,11-12,14,22-23H,2-3,6,9-10H2,1H3;2*3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);4,6-7,14H,1-3,5,13H2/t;;2*14-,16-;/m..10./s1
• InChIKey: VSXARYKZTMPNQB-LQHQYYFTSA-N
• XLogP: 15.38
• TPSA: 387.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.55
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The IUPAC name of 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 161390291) is 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

What is the SMILES notation for 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The canonical SMILES for 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is Cn1cnc2cc(CNc3cc(C4CCCNC4)nc4c(Br)cnn34)ccc21.Cn1cnc2cc(CNc3cc(C4CCNCC4)nc4c(Br)cnn34)ccc21.Nc1cc(C2CCCNC2)nc2c(Br)cnn12.OC[C@@H]1CCCC[C@@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.

What is the InChIKey of 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The InChIKey is VSXARYKZTMPNQB-LQHQYYFTSA-N. The full InChI is InChI=1S/2C20H22BrN7.2C19H23BrN6O.C11H14BrN5/c1-27-12-24-17-8-13(2-3-18(17)27)10-23-19-9-16(14-4-6-22-7-5-14)26-20-15(21)11-25-28(19)20;1-27-12-24-17-7-13(4-5-18(17)27)9-23-19-8-16(14-3-2-6-22-10-14)26-20-15(21)11-25-28(19)20;2*20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27;12-8-6-15-17-10(13)4-9(16-11(8)17)7-2-1-3-14-5-7/h2-3,8-9,11-12,14,22-23H,4-7,10H2,1H3;4-5,7-8,11-12,14,22-23H,2-3,6,9-10H2,1H3;2*3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);4,6-7,14H,1-3,5,13H2/t;;2*14-,16-;/m..10./s1.

What are the key properties of 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 2039.55 g/mol, XLogP of 15.38, 21 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1R,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 161390291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).