2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C41H56FN15O5 — CID 175886505

IUPAC2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C41H56FN15O5/c1-4-28-22-47-57-33(19-34(49-38(28)57)56-11-6-5-7-29(56)10-13-58)44-20-27-8-9-35(45-21-27)62-18-17-61-16-15-60-14-12-55-25-32(40(52-55)59-3)48-37-36-39(53(2)26-46-36)51-41(50-37)54-23-30(42)31(43)24-54/h8-9,19,21-22,25-26,29-31,44,58H,4-7,10-18,20,23-24,43H2,1-3H3,(H,48,50,51)/t29-,30+,31+/m0/s1
InChIKeyFFGHQCSAFKIEQT-OJDZSJEKSA-N
MW858.00 g/mol
LogP3.26
Rot. Bonds21

About 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175886505) has the molecular formula C41H56FN15O5 and a molecular weight of 858.00 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID175886505
Molecular FormulaC41H56FN15O5
Molecular Weight858.00 g/mol
Exact Mass857.46
IUPAC Name2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C41H56FN15O5/c1-4-28-22-47-57-33(19-34(49-38(28)57)56-11-6-5-7-29(56)10-13-58)44-20-27-8-9-35(45-21-27)62-18-17-61-16-15-60-14-12-55-25-32(40(52-55)59-3)48-37-36-39(53(2)26-46-36)51-41(50-37)54-23-30(42)31(43)24-54/h8-9,19,21-22,25-26,29-31,44,58H,4-7,10-18,20,23-24,43H2,1-3H3,(H,48,50,51)/t29-,30+,31+/m0/s1
InChIKeyFFGHQCSAFKIEQT-OJDZSJEKSA-N
XLogP3.26
TPSA218.21 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-[7-[[6-[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]-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-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175886505) is 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(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-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is FFGHQCSAFKIEQT-OJDZSJEKSA-N. The full InChI is InChI=1S/C41H56FN15O5/c1-4-28-22-47-57-33(19-34(49-38(28)57)56-11-6-5-7-29(56)10-13-58)44-20-27-8-9-35(45-21-27)62-18-17-61-16-15-60-14-12-55-25-32(40(52-55)59-3)48-37-36-39(53(2)26-46-36)51-41(50-37)54-23-30(42)31(43)24-54/h8-9,19,21-22,25-26,29-31,44,58H,4-7,10-18,20,23-24,43H2,1-3H3,(H,48,50,51)/t29-,30+,31+/m0/s1.
What are the key properties of 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 858.00 g/mol, XLogP of 3.26, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175886505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).