[(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C36H45BrN12O2 — CID 58853412

About [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

[(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 58853412) has the molecular formula C36H45BrN12O2 and a molecular weight of 757.74 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• PubChem CID: 58853412
• Molecular Formula: C36H45BrN12O2
• Molecular Weight: 757.74 g/mol
• Exact Mass: 756.30
• IUPAC Name: [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• SMILES: Cn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(CNc5cc(N[C@H]6CCCC[C@H]6CO)nc6c(Br)cnn56)cnn34)ccc21
• InChI: InChI=1S/C36H45BrN12O2/c1-47-21-40-29-12-22(10-11-30(29)47)15-38-33-13-31(43-27-8-4-2-6-23(27)19-50)45-35-25(17-41-48(33)35)16-39-34-14-32(46-36-26(37)18-42-49(34)36)44-28-9-5-3-7-24(28)20-51/h10-14,17-18,21,23-24,27-28,38-39,50-51H,2-9,15-16,19-20H2,1H3,(H,43,45)(H,44,46)/t23-,24-,27-,28-/m0/s1
• InChIKey: CRRRDZUXAXOAQF-LSGCGUROSA-N
• XLogP: 5.57
• TPSA: 166.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	757.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The IUPAC name of [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 58853412) is [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

What is the SMILES notation for [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The canonical SMILES for [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is Cn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(CNc5cc(N[C@H]6CCCC[C@H]6CO)nc6c(Br)cnn56)cnn34)ccc21.

What is the InChIKey of [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The InChIKey is CRRRDZUXAXOAQF-LSGCGUROSA-N. The full InChI is InChI=1S/C36H45BrN12O2/c1-47-21-40-29-12-22(10-11-30(29)47)15-38-33-13-31(43-27-8-4-2-6-23(27)19-50)45-35-25(17-41-48(33)35)16-39-34-14-32(46-36-26(37)18-42-49(34)36)44-28-9-5-3-7-24(28)20-51/h10-14,17-18,21,23-24,27-28,38-39,50-51H,2-9,15-16,19-20H2,1H3,(H,43,45)(H,44,46)/t23-,24-,27-,28-/m0/s1.

What are the key properties of [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

[(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 757.74 g/mol, XLogP of 5.57, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 58853412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).