tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate

C28H34N8O3 — CID 178082297

About tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate (PubChem CID 178082297) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
• PubChem CID: 178082297
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Nc3ncc(-c4cnn(C5CCOCC5)c4)cn3)ccc2C#N)C1
• InChI: InChI=1S/C28H34N8O3/c1-28(2,3)39-27(37)35-9-6-23(18-35)33-25-12-22(5-4-19(25)13-29)34-26-30-14-20(15-31-26)21-16-32-36(17-21)24-7-10-38-11-8-24/h4-5,12,14-17,23-24,33H,6-11,18H2,1-3H3,(H,30,31,34)/t23-/m1/s1
• InChIKey: XTEQVAIJZKGVBS-HSZRJFAPSA-N
• XLogP: 4.73
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate (CID 178082297) is tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Nc3ncc(-c4cnn(C5CCOCC5)c4)cn3)ccc2C#N)C1.

What is the InChIKey of tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate?

The InChIKey is XTEQVAIJZKGVBS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-28(2,3)39-27(37)35-9-6-23(18-35)33-25-12-22(5-4-19(25)13-29)34-26-30-14-20(15-31-26)21-16-32-36(17-21)24-7-10-38-11-8-24/h4-5,12,14-17,23-24,33H,6-11,18H2,1-3H3,(H,30,31,34)/t23-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178082297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).