tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C28H34N4O6S — CID 67168680

IUPACtert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2nc(S(=O)c3ccc(OC)cc3)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34N4O6S/c1-28(2,3)38-27(33)32-16-6-7-19(32)17-29-24-18-30-26(39(34)23-14-12-21(36-5)13-15-23)31-25(24)37-22-10-8-20(35-4)9-11-22/h8-15,18-19,29H,6-7,16-17H2,1-5H3
InChIKeyCZFQJOKQXBKZLD-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.26
Rot. Bonds9

About tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67168680) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67168680
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Nametert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2nc(S(=O)c3ccc(OC)cc3)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34N4O6S/c1-28(2,3)38-27(33)32-16-6-7-19(32)17-29-24-18-30-26(39(34)23-14-12-21(36-5)13-15-23)31-25(24)37-22-10-8-20(35-4)9-11-22/h8-15,18-19,29H,6-7,16-17H2,1-5H3
InChIKeyCZFQJOKQXBKZLD-UHFFFAOYSA-N
XLogP5.26
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714062
tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67195574
tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714054
tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247415
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499
tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247375
(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 154236127
(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid
CID 89237056
tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714102
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
CID 67193806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 67168680) is tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Oc2nc(S(=O)c3ccc(OC)cc3)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CZFQJOKQXBKZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-28(2,3)38-27(33)32-16-6-7-19(32)17-29-24-18-30-26(39(34)23-14-12-21(36-5)13-15-23)31-25(24)37-22-10-8-20(35-4)9-11-22/h8-15,18-19,29H,6-7,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).