tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate

C54H80FN15O11 — CID 175886716

IUPACtert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12
InChIInChI=1S/C54H80FN15O11/c1-7-39-33-59-70-44(30-45(62-49(39)70)69-14-9-8-10-40(69)13-16-71)56-31-38-11-12-46(57-32-38)80-29-28-79-27-26-78-25-24-77-23-22-76-21-20-75-19-18-74-17-15-68-36-43(51(65-68)73-6)60-48-47-50(66(5)37-58-47)64-52(63-48)67-34-41(55)42(35-67)61-53(72)81-54(2,3)4/h11-12,30,32-33,36-37,40-42,56,71H,7-10,13-29,31,34-35H2,1-6H3,(H,61,72)(H,60,63,64)/t40-,41-,42-/m1/s1
InChIKeyJOEIVDPPRBMYEC-ILGLXFKISA-N
MW1134.33 g/mol
LogP4.90
Rot. Bonds34

About tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 175886716) has the molecular formula C54H80FN15O11 and a molecular weight of 1134.33 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID175886716
Molecular FormulaC54H80FN15O11
Molecular Weight1134.33 g/mol
Exact Mass1133.61
IUPAC Nametert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12
InChIInChI=1S/C54H80FN15O11/c1-7-39-33-59-70-44(30-45(62-49(39)70)69-14-9-8-10-40(69)13-16-71)56-31-38-11-12-46(57-32-38)80-29-28-79-27-26-78-25-24-77-23-22-76-21-20-75-19-18-74-17-15-68-36-43(51(65-68)73-6)60-48-47-50(66(5)37-58-47)64-52(63-48)67-34-41(55)42(35-67)61-53(72)81-54(2,3)4/h11-12,30,32-33,36-37,40-42,56,71H,7-10,13-29,31,34-35H2,1-6H3,(H,61,72)(H,60,63,64)/t40-,41-,42-/m1/s1
InChIKeyJOEIVDPPRBMYEC-ILGLXFKISA-N
XLogP4.90
TPSA267.44 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.33
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (CID 175886716) is tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCn4cc(Nc5nc(N6C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@@H]3CCO)nc12.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is JOEIVDPPRBMYEC-ILGLXFKISA-N. The full InChI is InChI=1S/C54H80FN15O11/c1-7-39-33-59-70-44(30-45(62-49(39)70)69-14-9-8-10-40(69)13-16-71)56-31-38-11-12-46(57-32-38)80-29-28-79-27-26-78-25-24-77-23-22-76-21-20-75-19-18-74-17-15-68-36-43(51(65-68)73-6)60-48-47-50(66(5)37-58-47)64-52(63-48)67-34-41(55)42(35-67)61-53(72)81-54(2,3)4/h11-12,30,32-33,36-37,40-42,56,71H,7-10,13-29,31,34-35H2,1-6H3,(H,61,72)(H,60,63,64)/t40-,41-,42-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 1134.33 g/mol, XLogP of 4.90, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175886716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).