tert-butyl N-[(3R,4R)-1-[6-[[1-[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate

C46H64FN15O7 — CID 175886981

IUPACtert-butyl N-[(3R,4R)-1-[6-[[1-[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(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/C46H64FN15O7/c1-7-31-25-51-62-36(22-37(54-41(31)62)61-14-9-8-10-32(61)13-16-63)48-23-30-11-12-38(49-24-30)68-21-20-67-19-18-66-17-15-60-28-35(43(57-60)65-6)52-40-39-42(58(5)29-50-39)56-44(55-40)59-26-33(47)34(27-59)53-45(64)69-46(2,3)4/h11-12,22,24-25,28-29,32-34,48,63H,7-10,13-21,23,26-27H2,1-6H3,(H,53,64)(H,52,55,56)/t32-,33+,34+/m0/s1
InChIKeySJOPCQJXTQYDQV-LBFZIJHGSA-N
MW958.11 g/mol
LogP4.83
Rot. Bonds22

About tert-butyl N-[(3R,4R)-1-[6-[[1-[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]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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 175886981) has the molecular formula C46H64FN15O7 and a molecular weight of 958.11 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[6-[[1-[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]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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID175886981
Molecular FormulaC46H64FN15O7
Molecular Weight958.11 g/mol
Exact Mass957.51
IUPAC Nametert-butyl N-[(3R,4R)-1-[6-[[1-[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(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/C46H64FN15O7/c1-7-31-25-51-62-36(22-37(54-41(31)62)61-14-9-8-10-32(61)13-16-63)48-23-30-11-12-38(49-24-30)68-21-20-67-19-18-66-17-15-60-28-35(43(57-60)65-6)52-40-39-42(58(5)29-50-39)56-44(55-40)59-26-33(47)34(27-59)53-45(64)69-46(2,3)4/h11-12,22,24-25,28-29,32-34,48,63H,7-10,13-21,23,26-27H2,1-6H3,(H,53,64)(H,52,55,56)/t32-,33+,34+/m0/s1
InChIKeySJOPCQJXTQYDQV-LBFZIJHGSA-N
XLogP4.83
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.11
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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-[[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]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-[[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]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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (CID 175886981) is tert-butyl N-[(3R,4R)-1-[6-[[1-[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]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-[[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]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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is CCc1cnn2c(NCc3ccc(OCCOCCOCCn4cc(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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is SJOPCQJXTQYDQV-LBFZIJHGSA-N. The full InChI is InChI=1S/C46H64FN15O7/c1-7-31-25-51-62-36(22-37(54-41(31)62)61-14-9-8-10-32(61)13-16-63)48-23-30-11-12-38(49-24-30)68-21-20-67-19-18-66-17-15-60-28-35(43(57-60)65-6)52-40-39-42(58(5)29-50-39)56-44(55-40)59-26-33(47)34(27-59)53-45(64)69-46(2,3)4/h11-12,22,24-25,28-29,32-34,48,63H,7-10,13-21,23,26-27H2,1-6H3,(H,53,64)(H,52,55,56)/t32-,33+,34+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[6-[[1-[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]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-[[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 958.11 g/mol, XLogP of 4.83, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[6-[[1-[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]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175886981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).