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

C43H55N15O2 — CID 71055207

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

[(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 71055207) has the molecular formula C43H55N15O2 and a molecular weight of 814.02 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• PubChem CID: 71055207
• Molecular Formula: C43H55N15O2
• Molecular Weight: 814.02 g/mol
• Exact Mass: 813.47
• IUPAC Name: [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• SMILES: CCc1cnn2c(NCc3cnc(NCc4cnn5c(NCc6ccc7c(c6)ncn7C)cc(N[C@H]6CCCC[C@H]6CO)nc45)nc3)cc(N[C@H]3CCCC[C@H]3CO)nc12
• InChI: InChI=1S/C43H55N15O2/c1-3-29-22-50-57-40(15-37(54-41(29)57)52-33-10-6-4-8-30(33)24-59)45-18-28-19-46-43(47-20-28)48-21-32-23-51-58-39(44-17-27-12-13-36-35(14-27)49-26-56(36)2)16-38(55-42(32)58)53-34-11-7-5-9-31(34)25-60/h12-16,19-20,22-23,26,30-31,33-34,44-45,59-60H,3-11,17-18,21,24-25H2,1-2H3,(H,52,54)(H,53,55)(H,46,47,48)/t30-,31-,33-,34-/m0/s1
• InChIKey: KEMVKNOTUNRQAE-MKJGCKHTSA-N
• XLogP: 5.77
• TPSA: 204.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 71055207) is [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

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

The canonical SMILES for [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is CCc1cnn2c(NCc3cnc(NCc4cnn5c(NCc6ccc7c(c6)ncn7C)cc(N[C@H]6CCCC[C@H]6CO)nc45)nc3)cc(N[C@H]3CCCC[C@H]3CO)nc12.

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

The InChIKey is KEMVKNOTUNRQAE-MKJGCKHTSA-N. The full InChI is InChI=1S/C43H55N15O2/c1-3-29-22-50-57-40(15-37(54-41(29)57)52-33-10-6-4-8-30(33)24-59)45-18-28-19-46-43(47-20-28)48-21-32-23-51-58-39(44-17-27-12-13-36-35(14-27)49-26-56(36)2)16-38(55-42(32)58)53-34-11-7-5-9-31(34)25-60/h12-16,19-20,22-23,26,30-31,33-34,44-45,59-60H,3-11,17-18,21,24-25H2,1-2H3,(H,52,54)(H,53,55)(H,46,47,48)/t30-,31-,33-,34-/m0/s1.

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

[(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 814.02 g/mol, XLogP of 5.77, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 71055207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).