tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C27H32N6O5 — CID 76714065

IUPACtert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2nc(-c3cncnc3)ncc2N(CC2CCCN2C(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C27H32N6O5/c1-18(34)33(16-20-7-6-12-32(20)26(35)38-27(2,3)4)23-15-30-24(19-13-28-17-29-14-19)31-25(23)37-22-10-8-21(36-5)9-11-22/h8-11,13-15,17,20H,6-7,12,16H2,1-5H3
InChIKeyQBUJRXHUNMLDFY-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 76714065) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID76714065
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Nametert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2nc(-c3cncnc3)ncc2N(CC2CCCN2C(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C27H32N6O5/c1-18(34)33(16-20-7-6-12-32(20)26(35)38-27(2,3)4)23-15-30-24(19-13-28-17-29-14-19)31-25(23)37-22-10-8-21(36-5)9-11-22/h8-11,13-15,17,20H,6-7,12,16H2,1-5H3
InChIKeyQBUJRXHUNMLDFY-UHFFFAOYSA-N
XLogP4.49
TPSA119.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67169057
tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67195574
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
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-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247375
tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67168680
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58247485
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
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-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 76714065) is tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Oc2nc(-c3cncnc3)ncc2N(CC2CCCN2C(=O)OC(C)(C)C)C(C)=O)cc1.
What is the InChIKey of tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QBUJRXHUNMLDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-18(34)33(16-20-7-6-12-32(20)26(35)38-27(2,3)4)23-15-30-24(19-13-28-17-29-14-19)31-25(23)37-22-10-8-21(36-5)9-11-22/h8-11,13-15,17,20H,6-7,12,16H2,1-5H3.
What are the key properties of tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76714065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).