tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C28H37FN6O3 — CID 157056766

IUPACtert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(OCCN3CCCC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C28H37FN6O3/c1-28(2,3)38-27(36)34-12-6-7-20(18-34)15-22-16-25(37-14-13-33-10-4-5-11-33)32-26(31-22)23-17-30-24-9-8-21(29)19-35(23)24/h8-9,16-17,19-20H,4-7,10-15,18H2,1-3H3/t20-/m0/s1
InChIKeyBGXCURIUDCQPEH-FQEVSTJZSA-N
MW524.64 g/mol
LogP4.59
Rot. Bonds7

About tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 157056766) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID157056766
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Nametert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(OCCN3CCCC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C28H37FN6O3/c1-28(2,3)38-27(36)34-12-6-7-20(18-34)15-22-16-25(37-14-13-33-10-4-5-11-33)32-26(31-22)23-17-30-24-9-8-21(29)19-35(23)24/h8-9,16-17,19-20H,4-7,10-15,18H2,1-3H3/t20-/m0/s1
InChIKeyBGXCURIUDCQPEH-FQEVSTJZSA-N
XLogP4.59
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
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6-(5-Fluoro-4-methyl-2-pyridinyl)-2-(phenoxymethyl)-7,8-dihydroimidazo[1,2-c]pyrimidin-5-one
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4-[2-Methyl-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139180
2-(4-Fluorophenyl)-6-methyl-3-[3-[(6-methyl-3-pyridyl)oxy]propoxy]imidazo[1,2-a]pyridine
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2-(4-Fluorophenyl)-6-methyl-3-[3-(3-pyridyloxy)propoxy]imidazo[1,2-a]pyridine
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3-[3-[(2,6-Dimethyl-3-pyridyl)oxy]propoxy]-2-(4-fluorophenyl)-6-methyl-imidazo[1,2-a]pyridine
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Tert-butyl 4-[2-[4-methoxy-2-(3-morpholin-4-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
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tert-butyl (3S)-3-({8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
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US10100057, Example 196
CID 122506546
US10100057, Example 195
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US10703755, Example 61
CID 138700722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 157056766) is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(OCCN3CCCC3)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is BGXCURIUDCQPEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-28(2,3)38-27(36)34-12-6-7-20(18-34)15-22-16-25(37-14-13-33-10-4-5-11-33)32-26(31-22)23-17-30-24-9-8-21(29)19-35(23)24/h8-9,16-17,19-20H,4-7,10-15,18H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).