2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol

C43H55N15O2 — CID 71055197

IUPAC2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3cnc(NCc4cnn5c(NCc6ccc7c(c6)ncn7C)cc(N6CCCC[C@H]6CCO)nc45)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C43H55N15O2/c1-3-31-26-50-57-38(20-39(52-41(31)57)55-14-6-4-8-33(55)12-16-59)45-22-30-23-46-43(47-24-30)48-25-32-27-51-58-37(44-21-29-10-11-36-35(18-29)49-28-54(36)2)19-40(53-42(32)58)56-15-7-5-9-34(56)13-17-60/h10-11,18-20,23-24,26-28,33-34,44-45,59-60H,3-9,12-17,21-22,25H2,1-2H3,(H,46,47,48)/t33-,34-/m0/s1
InChIKeyYFMOJWZPHKYCDE-HEVIKAOCSA-N
MW814.02 g/mol
LogP5.33
Rot. Bonds16

About 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol

2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol (PubChem CID 71055197) has the molecular formula C43H55N15O2 and a molecular weight of 814.02 g/mol. Its IUPAC name is 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol
PubChem CID71055197
Molecular FormulaC43H55N15O2
Molecular Weight814.02 g/mol
Exact Mass813.47
IUPAC Name2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3cnc(NCc4cnn5c(NCc6ccc7c(c6)ncn7C)cc(N6CCCC[C@H]6CCO)nc45)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C43H55N15O2/c1-3-31-26-50-57-38(20-39(52-41(31)57)55-14-6-4-8-33(55)12-16-59)45-22-30-23-46-43(47-24-30)48-25-32-27-51-58-37(44-21-29-10-11-36-35(18-29)49-28-54(36)2)19-40(53-42(32)58)56-15-7-5-9-34(56)13-17-60/h10-11,18-20,23-24,26-28,33-34,44-45,59-60H,3-9,12-17,21-22,25H2,1-2H3,(H,46,47,48)/t33-,34-/m0/s1
InChIKeyYFMOJWZPHKYCDE-HEVIKAOCSA-N
XLogP5.33
TPSA187.01 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.02
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol (CID 71055197) is 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3cnc(NCc4cnn5c(NCc6ccc7c(c6)ncn7C)cc(N6CCCC[C@H]6CCO)nc45)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol?
The InChIKey is YFMOJWZPHKYCDE-HEVIKAOCSA-N. The full InChI is InChI=1S/C43H55N15O2/c1-3-31-26-50-57-38(20-39(52-41(31)57)55-14-6-4-8-33(55)12-16-59)45-22-30-23-46-43(47-24-30)48-25-32-27-51-58-37(44-21-29-10-11-36-35(18-29)49-28-54(36)2)19-40(53-42(32)58)56-15-7-5-9-34(56)13-17-60/h10-11,18-20,23-24,26-28,33-34,44-45,59-60H,3-9,12-17,21-22,25H2,1-2H3,(H,46,47,48)/t33-,34-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol?
2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol has a molecular weight of 814.02 g/mol, XLogP of 5.33, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-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]piperidin-2-yl]ethanol is sourced from PubChem (CID 71055197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).