tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

C36H52N8O5 — CID 58102526

IUPACtert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40)
InChIKeyDOYAMNWCSXLSLT-UHFFFAOYSA-N
MW676.86 g/mol
LogP5.05
Rot. Bonds12

About tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 58102526) has the molecular formula C36H52N8O5 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
PubChem CID58102526
Molecular FormulaC36H52N8O5
Molecular Weight676.86 g/mol
Exact Mass676.41
IUPAC Nametert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40)
InChIKeyDOYAMNWCSXLSLT-UHFFFAOYSA-N
XLogP5.05
TPSA125.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (CID 58102526) is tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is COc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is DOYAMNWCSXLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40).
What are the key properties of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 676.86 g/mol, XLogP of 5.05, 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-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 58102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).