tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C32H41N5O6 — CID 67167390

IUPACtert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(Oc2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H41N5O6/c1-7-36(8-2)29(38)22-11-13-26(14-12-22)42-30-34-21-27(28(35-30)41-25-17-15-24(40-6)16-18-25)33-20-23-10-9-19-37(23)31(39)43-32(3,4)5/h11-18,21,23,33H,7-10,19-20H2,1-6H3/t23-/m0/s1
InChIKeySRKPJQLNDUDPLA-QHCPKHFHSA-N
MW591.71 g/mol
LogP6.36
Rot. Bonds11

About tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67167390) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67167390
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Nametert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(Oc2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H41N5O6/c1-7-36(8-2)29(38)22-11-13-26(14-12-22)42-30-34-21-27(28(35-30)41-25-17-15-24(40-6)16-18-25)33-20-23-10-9-19-37(23)31(39)43-32(3,4)5/h11-18,21,23,33H,7-10,19-20H2,1-6H3/t23-/m0/s1
InChIKeySRKPJQLNDUDPLA-QHCPKHFHSA-N
XLogP6.36
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 67195574
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CID 142973015
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193804
tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 67167390) is tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CCN(CC)C(=O)c1ccc(Oc2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SRKPJQLNDUDPLA-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-7-36(8-2)29(38)22-11-13-26(14-12-22)42-30-34-21-27(28(35-30)41-25-17-15-24(40-6)16-18-25)33-20-23-10-9-19-37(23)31(39)43-32(3,4)5/h11-18,21,23,33H,7-10,19-20H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67167390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).