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

C45H64FN15O7 — CID 175886624

IUPAC1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3C(C)O)nc12
InChIInChI=1S/C45H64FN15O7/c1-5-32-25-51-61-37(22-38(53-42(32)61)60-11-7-6-8-36(60)30(2)62)48-23-31-9-10-39(49-24-31)68-21-20-67-19-18-66-17-16-65-15-14-64-13-12-59-28-35(44(56-59)63-4)52-41-40-43(57(3)29-50-40)55-45(54-41)58-26-33(46)34(47)27-58/h9-10,22,24-25,28-30,33-34,36,48,62H,5-8,11-21,23,26-27,47H2,1-4H3,(H,52,54,55)/t30?,33-,34-,36+/m1/s1
InChIKeyWSCQRIOHJJLJED-ADSQHTHOSA-N
MW946.10 g/mol
LogP3.29
Rot. Bonds26

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

1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175886624) has the molecular formula C45H64FN15O7 and a molecular weight of 946.10 g/mol. Its IUPAC name is 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID175886624
Molecular FormulaC45H64FN15O7
Molecular Weight946.10 g/mol
Exact Mass945.51
IUPAC Name1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3C(C)O)nc12
InChIInChI=1S/C45H64FN15O7/c1-5-32-25-51-61-37(22-38(53-42(32)61)60-11-7-6-8-36(60)30(2)62)48-23-31-9-10-39(49-24-31)68-21-20-67-19-18-66-17-16-65-15-14-64-13-12-59-28-35(44(56-59)63-4)52-41-40-43(57(3)29-50-40)55-45(54-41)58-26-33(46)34(47)27-58/h9-10,22,24-25,28-30,33-34,36,48,62H,5-8,11-21,23,26-27,47H2,1-4H3,(H,52,54,55)/t30?,33-,34-,36+/m1/s1
InChIKeyWSCQRIOHJJLJED-ADSQHTHOSA-N
XLogP3.29
TPSA236.67 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.10
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-[7-[[6-[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]-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 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175886624) is 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3C(C)O)nc12.
What is the InChIKey of 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is WSCQRIOHJJLJED-ADSQHTHOSA-N. The full InChI is InChI=1S/C45H64FN15O7/c1-5-32-25-51-61-37(22-38(53-42(32)61)60-11-7-6-8-36(60)30(2)62)48-23-31-9-10-39(49-24-31)68-21-20-67-19-18-66-17-16-65-15-14-64-13-12-59-28-35(44(56-59)63-4)52-41-40-43(57(3)29-50-40)55-45(54-41)58-26-33(46)34(47)27-58/h9-10,22,24-25,28-30,33-34,36,48,62H,5-8,11-21,23,26-27,47H2,1-4H3,(H,52,54,55)/t30?,33-,34-,36+/m1/s1.
What are the key properties of 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 946.10 g/mol, XLogP of 3.29, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[7-[[6-[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]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175886624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).