tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C26H31N5O5 — CID 67195574

IUPACtert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cncc(-c2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3cccc(O)c3)n2)c1
InChIInChI=1S/C26H31N5O5/c1-26(2,3)36-25(33)31-10-6-7-18(31)14-28-22-16-29-23(17-11-21(34-4)15-27-13-17)30-24(22)35-20-9-5-8-19(32)12-20/h5,8-9,11-13,15-16,18,28,32H,6-7,10,14H2,1-4H3/t18-/m0/s1
InChIKeyKSPXAGMNCSJUGP-SFHVURJKSA-N
MW493.56 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67195574) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67195574
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Nametert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cncc(-c2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3cccc(O)c3)n2)c1
InChIInChI=1S/C26H31N5O5/c1-26(2,3)36-25(33)31-10-6-7-18(31)14-28-22-16-29-23(17-11-21(34-4)15-27-13-17)30-24(22)35-20-9-5-8-19(32)12-20/h5,8-9,11-13,15-16,18,28,32H,6-7,10,14H2,1-4H3/t18-/m0/s1
InChIKeyKSPXAGMNCSJUGP-SFHVURJKSA-N
XLogP4.86
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 67193804
tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193806
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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
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CID 67168680
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-[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 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714054
tert-butyl 2-[[acetyl-[4-(4-methoxyphenoxy)-2-pyrimidin-5-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714065
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 67195574) is tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1cncc(-c2ncc(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Oc3cccc(O)c3)n2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KSPXAGMNCSJUGP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-26(2,3)36-25(33)31-10-6-7-18(31)14-28-22-16-29-23(17-11-21(34-4)15-27-13-17)30-24(22)35-20-9-5-8-19(32)12-20/h5,8-9,11-13,15-16,18,28,32H,6-7,10,14H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67195574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).