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

C35H51N9O4 — CID 118427900

IUPACtert-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
SMILESCN(CCCN(C)c1ccc(-c2ccnc(Nc3cncc(CN4CCN(CC(=O)OC(C)(C)C)CC4)c3)n2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H51N9O4/c1-34(2,3)47-31(45)25-44-18-16-43(17-19-44)24-26-20-28(23-36-21-26)39-32-37-13-12-29(40-32)27-10-11-30(38-22-27)41(7)14-9-15-42(8)33(46)48-35(4,5)6/h10-13,20-23H,9,14-19,24-25H2,1-8H3,(H,37,39,40)
InChIKeyKKZSLMSQZYJFNH-UHFFFAOYSA-N
MW661.85 g/mol
LogP4.83
Rot. Bonds12

About 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

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 (PubChem CID 118427900) has the molecular formula C35H51N9O4 and a molecular weight of 661.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118427900
Molecular FormulaC35H51N9O4
Molecular Weight661.85 g/mol
Exact Mass661.41
IUPAC Nametert-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
SMILESCN(CCCN(C)c1ccc(-c2ccnc(Nc3cncc(CN4CCN(CC(=O)OC(C)(C)C)CC4)c3)n2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H51N9O4/c1-34(2,3)47-31(45)25-44-18-16-43(17-19-44)24-26-20-28(23-36-21-26)39-32-37-13-12-29(40-32)27-10-11-30(38-22-27)41(7)14-9-15-42(8)33(46)48-35(4,5)6/h10-13,20-23H,9,14-19,24-25H2,1-8H3,(H,37,39,40)
InChIKeyKKZSLMSQZYJFNH-UHFFFAOYSA-N
XLogP4.83
TPSA129.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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
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
[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 118428057
tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 58102772
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
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
CID 118427957
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
CID 118427708
2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 118429405
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 N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
CID 118139517
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCN(C)c1ccc(-c2ccnc(Nc3cncc(CN4CCN(CC(=O)OC(C)(C)C)CC4)c3)n2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KKZSLMSQZYJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O4/c1-34(2,3)47-31(45)25-44-18-16-43(17-19-44)24-26-20-28(23-36-21-26)39-32-37-13-12-29(40-32)27-10-11-30(38-22-27)41(7)14-9-15-42(8)33(46)48-35(4,5)6/h10-13,20-23H,9,14-19,24-25H2,1-8H3,(H,37,39,40).
What are the key properties of 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?
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 has a molecular weight of 661.85 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118427900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).