ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate

C35H45N7O5 — CID 70570155

IUPACethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N2CCN(c3ncc(-c4cccc(CN(CC)C(=O)CNC(=O)OC(C)(C)C)c4)cn3)CC2)c(C)c1
InChIInChI=1S/C35H45N7O5/c1-7-40(30(43)23-39-34(45)47-35(4,5)6)24-27-10-9-11-28(19-27)29-21-37-33(38-22-29)42-16-14-41(15-17-42)32-25(3)18-26(20-36-32)12-13-31(44)46-8-2/h9-13,18-22H,7-8,14-17,23-24H2,1-6H3,(H,39,45)/b13-12+
InChIKeyWODMCKUUTRBEHX-OUKQBFOZSA-N
MW643.79 g/mol
LogP4.62
Rot. Bonds11

About ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate (PubChem CID 70570155) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate
PubChem CID70570155
Molecular FormulaC35H45N7O5
Molecular Weight643.79 g/mol
Exact Mass643.35
IUPAC Nameethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N2CCN(c3ncc(-c4cccc(CN(CC)C(=O)CNC(=O)OC(C)(C)C)c4)cn3)CC2)c(C)c1
InChIInChI=1S/C35H45N7O5/c1-7-40(30(43)23-39-34(45)47-35(4,5)6)24-27-10-9-11-28(19-27)29-21-37-33(38-22-29)42-16-14-41(15-17-42)32-25(3)18-26(20-36-32)12-13-31(44)46-8-2/h9-13,18-22H,7-8,14-17,23-24H2,1-6H3,(H,39,45)/b13-12+
InChIKeyWODMCKUUTRBEHX-OUKQBFOZSA-N
XLogP4.62
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate (CID 70570155) is ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N2CCN(c3ncc(-c4cccc(CN(CC)C(=O)CNC(=O)OC(C)(C)C)c4)cn3)CC2)c(C)c1.
What is the InChIKey of ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate?
The InChIKey is WODMCKUUTRBEHX-OUKQBFOZSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-7-40(30(43)23-39-34(45)47-35(4,5)6)24-27-10-9-11-28(19-27)29-21-37-33(38-22-29)42-16-14-41(15-17-42)32-25(3)18-26(20-36-32)12-13-31(44)46-8-2/h9-13,18-22H,7-8,14-17,23-24H2,1-6H3,(H,39,45)/b13-12+.
What are the key properties of ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate has a molecular weight of 643.79 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[4-[5-[3-[[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 70570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).