2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C49H72FN15O9 — CID 175886784

IUPAC2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12
InChIInChI=1S/C49H72FN15O9/c1-4-36-30-55-65-41(27-42(57-46(36)65)64-11-6-5-7-37(64)10-13-66)52-28-35-8-9-43(53-29-35)74-26-25-73-24-23-72-22-21-71-20-19-70-18-17-69-16-15-68-14-12-63-33-40(48(60-63)67-3)56-45-44-47(61(2)34-54-44)59-49(58-45)62-31-38(50)39(51)32-62/h8-9,27,29-30,33-34,37-39,52,66H,4-7,10-26,28,31-32,51H2,1-3H3,(H,56,58,59)/t37-,38-,39-/m1/s1
InChIKeyHVEINZNPINFWOC-CCUSMBMVSA-N
MW1034.21 g/mol
LogP3.33
Rot. Bonds33

About 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175886784) has the molecular formula C49H72FN15O9 and a molecular weight of 1034.21 g/mol. Its IUPAC name is 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID175886784
Molecular FormulaC49H72FN15O9
Molecular Weight1034.21 g/mol
Exact Mass1033.56
IUPAC Name2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12
InChIInChI=1S/C49H72FN15O9/c1-4-36-30-55-65-41(27-42(57-46(36)65)64-11-6-5-7-37(64)10-13-66)52-28-35-8-9-43(53-29-35)74-26-25-73-24-23-72-22-21-71-20-19-70-18-17-69-16-15-68-14-12-63-33-40(48(60-63)67-3)56-45-44-47(61(2)34-54-44)59-49(58-45)62-31-38(50)39(51)32-62/h8-9,27,29-30,33-34,37-39,52,66H,4-7,10-26,28,31-32,51H2,1-3H3,(H,56,58,59)/t37-,38-,39-/m1/s1
InChIKeyHVEINZNPINFWOC-CCUSMBMVSA-N
XLogP3.33
TPSA255.13 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.21
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[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-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175886784) is 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12.
What is the InChIKey of 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is HVEINZNPINFWOC-CCUSMBMVSA-N. The full InChI is InChI=1S/C49H72FN15O9/c1-4-36-30-55-65-41(27-42(57-46(36)65)64-11-6-5-7-37(64)10-13-66)52-28-35-8-9-43(53-29-35)74-26-25-73-24-23-72-22-21-71-20-19-70-18-17-69-16-15-68-14-12-63-33-40(48(60-63)67-3)56-45-44-47(61(2)34-54-44)59-49(58-45)62-31-38(50)39(51)32-62/h8-9,27,29-30,33-34,37-39,52,66H,4-7,10-26,28,31-32,51H2,1-3H3,(H,56,58,59)/t37-,38-,39-/m1/s1.
What are the key properties of 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 1034.21 g/mol, XLogP of 3.33, 33 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[7-[[6-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175886784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).