tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C26H28N6O3 — CID 67193804

IUPACtert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cnc(-c2cccnc2)nc1Oc1cccc(C#N)c1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(33)32-12-6-9-20(32)16-29-22-17-30-23(19-8-5-11-28-15-19)31-24(22)34-21-10-4-7-18(13-21)14-27/h4-5,7-8,10-11,13,15,17,20,29H,6,9,12,16H2,1-3H3
InChIKeyYSGPQZOACJNBHO-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67193804) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67193804
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cnc(-c2cccnc2)nc1Oc1cccc(C#N)c1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(33)32-12-6-9-20(32)16-29-22-17-30-23(19-8-5-11-28-15-19)31-24(22)34-21-10-4-7-18(13-21)14-27/h4-5,7-8,10-11,13,15,17,20,29H,6,9,12,16H2,1-3H3
InChIKeyYSGPQZOACJNBHO-UHFFFAOYSA-N
XLogP5.01
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 67193804) is tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1cnc(-c2cccnc2)nc1Oc1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YSGPQZOACJNBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)35-25(33)32-12-6-9-20(32)16-29-22-17-30-23(19-8-5-11-28-15-19)31-24(22)34-21-10-4-7-18(13-21)14-27/h4-5,7-8,10-11,13,15,17,20,29H,6,9,12,16H2,1-3H3.
What are the key properties of tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67193804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).