ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate

C31H38N4O4 — CID 158868259

IUPACethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(c3ncc(-c4cccc(CCC(=O)OC(C)(C)C)c4)cn3)CC2)cc1
InChIInChI=1S/C31H38N4O4/c1-5-38-29(37)23-10-12-26(13-11-23)34-27-15-17-35(18-16-27)30-32-20-25(21-33-30)24-8-6-7-22(19-24)9-14-28(36)39-31(2,3)4/h6-8,10-13,19-21,27,34H,5,9,14-18H2,1-4H3
InChIKeyJBNFBSQFUBGSIF-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.68
Rot. Bonds9

About ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate

ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate (PubChem CID 158868259) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate
PubChem CID158868259
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nameethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(c3ncc(-c4cccc(CCC(=O)OC(C)(C)C)c4)cn3)CC2)cc1
InChIInChI=1S/C31H38N4O4/c1-5-38-29(37)23-10-12-26(13-11-23)34-27-15-17-35(18-16-27)30-32-20-25(21-33-30)24-8-6-7-22(19-24)9-14-28(36)39-31(2,3)4/h6-8,10-13,19-21,27,34H,5,9,14-18H2,1-4H3
InChIKeyJBNFBSQFUBGSIF-UHFFFAOYSA-N
XLogP5.68
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate (CID 158868259) is ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2CCN(c3ncc(-c4cccc(CCC(=O)OC(C)(C)C)c4)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate?
The InChIKey is JBNFBSQFUBGSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-5-38-29(37)23-10-12-26(13-11-23)34-27-15-17-35(18-16-27)30-32-20-25(21-33-30)24-8-6-7-22(19-24)9-14-28(36)39-31(2,3)4/h6-8,10-13,19-21,27,34H,5,9,14-18H2,1-4H3.
What are the key properties of ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate?
ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate has a molecular weight of 530.67 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 158868259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).