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

C26H30FN5O3 — CID 58247415

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

tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58247415) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58247415
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1ccc(CF)cc1
• InChI: InChI=1S/C26H30FN5O3/c1-26(2,3)35-25(33)32-13-5-7-20(32)16-29-22-17-30-23(19-6-4-12-28-15-19)31-24(22)34-21-10-8-18(14-27)9-11-21/h4,6,8-12,15,17,20,29H,5,7,13-14,16H2,1-3H3/t20-/m0/s1
• InChIKey: DGXUTMPMBDHPSX-FQEVSTJZSA-N
• XLogP: 5.61
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 58247415) is tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1ccc(CF)cc1.

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

The InChIKey is DGXUTMPMBDHPSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-26(2,3)35-25(33)32-13-5-7-20(32)16-29-22-17-30-23(19-6-4-12-28-15-19)31-24(22)34-21-10-8-18(14-27)9-11-21/h4,6,8-12,15,17,20,29H,5,7,13-14,16H2,1-3H3/t20-/m0/s1.

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

tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58247415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).