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

C50H72FN15O9 — CID 175886518

IUPACtert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(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/C50H72FN15O9/c1-7-35-29-55-66-40(26-41(58-45(35)66)65-14-9-8-10-36(65)13-16-67)52-27-34-11-12-42(53-28-34)74-25-24-73-23-22-72-21-20-71-19-18-70-17-15-64-32-39(47(61-64)69-6)56-44-43-46(62(5)33-54-43)60-48(59-44)63-30-37(51)38(31-63)57-49(68)75-50(2,3)4/h11-12,26,28-29,32-33,36-38,52,67H,7-10,13-25,27,30-31H2,1-6H3,(H,57,68)(H,56,59,60)/t36-,37+,38+/m0/s1
InChIKeyFMSGBJXBNBPSKZ-YXWIYCFASA-N
MW1046.22 g/mol
LogP4.86
Rot. Bonds28

About tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 175886518) has the molecular formula C50H72FN15O9 and a molecular weight of 1046.22 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID175886518
Molecular FormulaC50H72FN15O9
Molecular Weight1046.22 g/mol
Exact Mass1045.56
IUPAC Nametert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(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/C50H72FN15O9/c1-7-35-29-55-66-40(26-41(58-45(35)66)65-14-9-8-10-36(65)13-16-67)52-27-34-11-12-42(53-28-34)74-25-24-73-23-22-72-21-20-71-19-18-70-17-15-64-32-39(47(61-64)69-6)56-44-43-46(62(5)33-54-43)60-48(59-44)63-30-37(51)38(31-63)57-49(68)75-50(2,3)4/h11-12,26,28-29,32-33,36-38,52,67H,7-10,13-25,27,30-31H2,1-6H3,(H,57,68)(H,56,59,60)/t36-,37+,38+/m0/s1
InChIKeyFMSGBJXBNBPSKZ-YXWIYCFASA-N
XLogP4.86
TPSA248.98 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.22
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (CID 175886518) is tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCn4cc(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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is FMSGBJXBNBPSKZ-YXWIYCFASA-N. The full InChI is InChI=1S/C50H72FN15O9/c1-7-35-29-55-66-40(26-41(58-45(35)66)65-14-9-8-10-36(65)13-16-67)52-27-34-11-12-42(53-28-34)74-25-24-73-23-22-72-21-20-71-19-18-70-17-15-64-32-39(47(61-64)69-6)56-44-43-46(62(5)33-54-43)60-48(59-44)63-30-37(51)38(31-63)57-49(68)75-50(2,3)4/h11-12,26,28-29,32-33,36-38,52,67H,7-10,13-25,27,30-31H2,1-6H3,(H,57,68)(H,56,59,60)/t36-,37+,38+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[6-[[1-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 1046.22 g/mol, XLogP of 4.86, 28 rotatable bonds, 4 hydrogen bond donors, and 23 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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175886518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).