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

C26H28N6O3 — CID 67193806

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

tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67193806) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 67193806
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1cccc(C#N)c1
• InChI: 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/t20-/m0/s1
• InChIKey: YSGPQZOACJNBHO-FQEVSTJZSA-N
• XLogP: 5.01
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 67193806) is tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1cccc(C#N)c1.

What is the InChIKey of tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is YSGPQZOACJNBHO-FQEVSTJZSA-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/t20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-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 (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67193806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).