tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

C18H27N5O2 — CID 146252871

IUPACtert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2nc(C)c(C[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(C)n2n1
InChIInChI=1S/C18H27N5O2/c1-11-15(12(2)23-16(19-11)20-13(3)21-23)9-14-7-8-22(10-14)17(24)25-18(4,5)6/h14H,7-10H2,1-6H3/t14-/m0/s1
InChIKeyPEFBYHDHUYVSGF-AWEZNQCLSA-N
MW345.45 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 146252871) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID146252871
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Nametert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2nc(C)c(C[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(C)n2n1
InChIInChI=1S/C18H27N5O2/c1-11-15(12(2)23-16(19-11)20-13(3)21-23)9-14-7-8-22(10-14)17(24)25-18(4,5)6/h14H,7-10H2,1-6H3/t14-/m0/s1
InChIKeyPEFBYHDHUYVSGF-AWEZNQCLSA-N
XLogP2.85
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 146252871) is tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is Cc1nc2nc(C)c(C[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(C)n2n1.
What is the InChIKey of tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PEFBYHDHUYVSGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11-15(12(2)23-16(19-11)20-13(3)21-23)9-14-7-8-22(10-14)17(24)25-18(4,5)6/h14H,7-10H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146252871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).