2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C46H62F3N9O6 — CID 175874069

IUPAC2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCCc4cc(-c5cnc([C@H](C)N)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C46H62F3N9O6/c1-4-35-30-54-58-42(27-43(56-45(35)58)57-13-6-5-9-38(57)12-14-59)52-28-34-10-11-44(53-29-34)64-23-22-63-21-20-62-19-18-61-17-16-60-15-7-8-37-25-36(26-41(55-37)46(47,48)49)39-31-51-40(33(3)50)24-32(39)2/h10-11,24-27,29-31,33,38,52,59H,4-9,12-23,28,50H2,1-3H3/t33-,38-/m0/s1
InChIKeySJBYXUAYELFHJI-BAOFOTJISA-N
MW894.05 g/mol
LogP6.92
Rot. Bonds26

About 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]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-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175874069) has the molecular formula C46H62F3N9O6 and a molecular weight of 894.05 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]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-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID175874069
Molecular FormulaC46H62F3N9O6
Molecular Weight894.05 g/mol
Exact Mass893.48
IUPAC Name2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCCc4cc(-c5cnc([C@H](C)N)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C46H62F3N9O6/c1-4-35-30-54-58-42(27-43(56-45(35)58)57-13-6-5-9-38(57)12-14-59)52-28-34-10-11-44(53-29-34)64-23-22-63-21-20-62-19-18-61-17-16-60-15-7-8-37-25-36(26-41(55-37)46(47,48)49)39-31-51-40(33(3)50)24-32(39)2/h10-11,24-27,29-31,33,38,52,59H,4-9,12-23,28,50H2,1-3H3/t33-,38-/m0/s1
InChIKeySJBYXUAYELFHJI-BAOFOTJISA-N
XLogP6.92
TPSA176.53 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.05
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]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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Related Compounds

2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
(E)-4-[2-[2-[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]ethoxy]ethoxy]ethoxy]but-2-enoic acid
CID 175886700
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 175886675
tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
CID 171070416
2-[(2S)-1-[3-ethyl-7-[[6-[2-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]ethoxy]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070516
4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
CID 175874006
ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 171070372
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[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]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 171081396
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide
CID 171081147
2-trimethylsilylethyl N-[2-[2-[2-[2-[2-[2-[2-[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 171081171
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 171081204

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]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-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175874069) is 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]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 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]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-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCCc4cc(-c5cnc([C@H](C)N)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is SJBYXUAYELFHJI-BAOFOTJISA-N. The full InChI is InChI=1S/C46H62F3N9O6/c1-4-35-30-54-58-42(27-43(56-45(35)58)57-13-6-5-9-38(57)12-14-59)52-28-34-10-11-44(53-29-34)64-23-22-63-21-20-62-19-18-61-17-16-60-15-7-8-37-25-36(26-41(55-37)46(47,48)49)39-31-51-40(33(3)50)24-32(39)2/h10-11,24-27,29-31,33,38,52,59H,4-9,12-23,28,50H2,1-3H3/t33-,38-/m0/s1.
What are the key properties of 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]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-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 894.05 g/mol, XLogP of 6.92, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).