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

C31H34N6O3 — CID 58247375

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

tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58247375) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58247375
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1ccc(Cc2cccnc2)cc1
• InChI: InChI=1S/C31H34N6O3/c1-31(2,3)40-30(38)37-16-6-9-25(37)20-34-27-21-35-28(24-8-5-15-33-19-24)36-29(27)39-26-12-10-22(11-13-26)17-23-7-4-14-32-18-23/h4-5,7-8,10-15,18-19,21,25,34H,6,9,16-17,20H2,1-3H3/t25-/m0/s1
• InChIKey: VAFUQOUGEKONNR-VWLOTQADSA-N
• XLogP: 6.13
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 58247375) is tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cnc(-c2cccnc2)nc1Oc1ccc(Cc2cccnc2)cc1.

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

The InChIKey is VAFUQOUGEKONNR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-31(2,3)40-30(38)37-16-6-9-25(37)20-34-27-21-35-28(24-8-5-15-33-19-24)36-29(27)39-26-12-10-22(11-13-26)17-23-7-4-14-32-18-23/h4-5,7-8,10-15,18-19,21,25,34H,6,9,16-17,20H2,1-3H3/t25-/m0/s1.

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

tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58247375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).