tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C19H25N5O2 — CID 171359144

IUPACtert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(-c2ccncc2)n1
InChIInChI=1S/C19H25N5O2/c1-13-21-16(14-5-8-20-9-6-14)11-17(22-13)23-15-7-10-24(12-15)18(25)26-19(2,3)4/h5-6,8-9,11,15H,7,10,12H2,1-4H3,(H,21,22,23)/t15-/m0/s1
InChIKeyFHUSUZLDBKAQLK-HNNXBMFYSA-N
MW355.44 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 171359144) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID171359144
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nametert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(-c2ccncc2)n1
InChIInChI=1S/C19H25N5O2/c1-13-21-16(14-5-8-20-9-6-14)11-17(22-13)23-15-7-10-24(12-15)18(25)26-19(2,3)4/h5-6,8-9,11,15H,7,10,12H2,1-4H3,(H,21,22,23)/t15-/m0/s1
InChIKeyFHUSUZLDBKAQLK-HNNXBMFYSA-N
XLogP3.27
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 171359144) is tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is Cc1nc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(-c2ccncc2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is FHUSUZLDBKAQLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-21-16(14-5-8-20-9-6-14)11-17(22-13)23-15-7-10-24(12-15)18(25)26-19(2,3)4/h5-6,8-9,11,15H,7,10,12H2,1-4H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171359144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).