ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

C35H44N6O4 — CID 71043101

IUPACethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CNC(=O)OC(C)(C)C)CC4)n3)c2C)c1
InChIInChI=1S/C35H44N6O4/c1-6-44-32(42)27-10-7-9-26(17-27)30-12-8-11-28(23(30)2)21-38-33-39-22-29(18-36)31(41-33)37-19-24-13-15-25(16-14-24)20-40-34(43)45-35(3,4)5/h7-12,17,22,24-25H,6,13-16,19-21H2,1-5H3,(H,40,43)(H2,37,38,39,41)
InChIKeyXHRSHYNQXDXXLV-UHFFFAOYSA-N
MW612.78 g/mol
LogP6.86
Rot. Bonds11

About ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (PubChem CID 71043101) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
PubChem CID71043101
Molecular FormulaC35H44N6O4
Molecular Weight612.78 g/mol
Exact Mass612.34
IUPAC Nameethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CNC(=O)OC(C)(C)C)CC4)n3)c2C)c1
InChIInChI=1S/C35H44N6O4/c1-6-44-32(42)27-10-7-9-26(17-27)30-12-8-11-28(23(30)2)21-38-33-39-22-29(18-36)31(41-33)37-19-24-13-15-25(16-14-24)20-40-34(43)45-35(3,4)5/h7-12,17,22,24-25H,6,13-16,19-21H2,1-5H3,(H,40,43)(H2,37,38,39,41)
InChIKeyXHRSHYNQXDXXLV-UHFFFAOYSA-N
XLogP6.86
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The IUPAC name of ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (CID 71043101) is ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(CNc3ncc(C#N)c(NCC4CCC(CNC(=O)OC(C)(C)C)CC4)n3)c2C)c1.
What is the InChIKey of ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
The InChIKey is XHRSHYNQXDXXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-6-44-32(42)27-10-7-9-26(17-27)30-12-8-11-28(23(30)2)21-38-33-39-22-29(18-36)31(41-33)37-19-24-13-15-25(16-14-24)20-40-34(43)45-35(3,4)5/h7-12,17,22,24-25H,6,13-16,19-21H2,1-5H3,(H,40,43)(H2,37,38,39,41).
What are the key properties of ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?
ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate has a molecular weight of 612.78 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[[5-cyano-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is sourced from PubChem (CID 71043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).