(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C22H31N5O4 — CID 76747189

IUPAC(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C22H31N5O4/c1-26(2)19(28)16-10-23-20(24-11-16)25-17-3-4-27(12-17)21(29)31-18-14-5-13-6-15(18)9-22(30,7-13)8-14/h10-11,13-15,17-18,30H,3-9,12H2,1-2H3,(H,23,24,25)
InChIKeyJGYNGZPDYCUKGQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.74
Rot. Bonds4

About (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 76747189) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID76747189
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C22H31N5O4/c1-26(2)19(28)16-10-23-20(24-11-16)25-17-3-4-27(12-17)21(29)31-18-14-5-13-6-15(18)9-22(30,7-13)8-14/h10-11,13-15,17-18,30H,3-9,12H2,1-2H3,(H,23,24,25)
InChIKeyJGYNGZPDYCUKGQ-UHFFFAOYSA-N
XLogP1.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 76747189) is (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CN(C)C(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.
What is the InChIKey of (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JGYNGZPDYCUKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-26(2)19(28)16-10-23-20(24-11-16)25-17-3-4-27(12-17)21(29)31-18-14-5-13-6-15(18)9-22(30,7-13)8-14/h10-11,13-15,17-18,30H,3-9,12H2,1-2H3,(H,23,24,25).
What are the key properties of (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76747189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).