tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

C36H50N8O4 — CID 118427923

IUPACtert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N5CCCC5CNC(=O)OC(C)(C)C)nc4)n3)c2)CC1
InChIInChI=1S/C36H50N8O4/c1-35(2,3)47-32(45)25-43-19-17-42(18-20-43)24-26-9-7-10-28(21-26)40-33-37-15-14-30(41-33)27-12-13-31(38-22-27)44-16-8-11-29(44)23-39-34(46)48-36(4,5)6/h7,9-10,12-15,21-22,29H,8,11,16-20,23-25H2,1-6H3,(H,39,46)(H,37,40,41)
InChIKeyDPHCQHAWDFBWMF-UHFFFAOYSA-N
MW658.85 g/mol
LogP5.24
Rot. Bonds10

About tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 118427923) has the molecular formula C36H50N8O4 and a molecular weight of 658.85 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
PubChem CID118427923
Molecular FormulaC36H50N8O4
Molecular Weight658.85 g/mol
Exact Mass658.40
IUPAC Nametert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N5CCCC5CNC(=O)OC(C)(C)C)nc4)n3)c2)CC1
InChIInChI=1S/C36H50N8O4/c1-35(2,3)47-32(45)25-43-19-17-42(18-20-43)24-26-9-7-10-28(21-26)40-33-37-15-14-30(41-33)27-12-13-31(38-22-27)44-16-8-11-29(44)23-39-34(46)48-36(4,5)6/h7,9-10,12-15,21-22,29H,8,11,16-20,23-25H2,1-6H3,(H,39,46)(H,37,40,41)
InChIKeyDPHCQHAWDFBWMF-UHFFFAOYSA-N
XLogP5.24
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 118427902
2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide
CID 123155970
tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane
CID 144936803
tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 118427978
methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
CID 118427851
tert-butyl 2-[4-[[5-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
CID 118427900
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (CID 118427923) is tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N5CCCC5CNC(=O)OC(C)(C)C)nc4)n3)c2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is DPHCQHAWDFBWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O4/c1-35(2,3)47-32(45)25-43-19-17-42(18-20-43)24-26-9-7-10-28(21-26)40-33-37-15-14-30(41-33)27-12-13-31(38-22-27)44-16-8-11-29(44)23-39-34(46)48-36(4,5)6/h7,9-10,12-15,21-22,29H,8,11,16-20,23-25H2,1-6H3,(H,39,46)(H,37,40,41).
What are the key properties of tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 658.85 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 118427923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).