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

IUPACtert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Nc3ncc(-c4cnn(C5CCOCC5)c4)cn3)ccc2C#N)C1
InChIInChI=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
InChIKeyXTEQVAIJZKGVBS-HSZRJFAPSA-N
MW530.63 g/mol
LogP4.73
Rot. Bonds6

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 Nametert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
PubChem CID178082297
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Nametert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Nc3ncc(-c4cnn(C5CCOCC5)c4)cn3)ccc2C#N)C1
InChIInChI=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
InChIKeyXTEQVAIJZKGVBS-HSZRJFAPSA-N
XLogP4.73
TPSA130.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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).