methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate

C16H17N7O2 — CID 45486147

IUPACmethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C16H17N7O2/c1-25-16(24)10-3-6-22(8-10)12-7-11(19-9-20-12)13-14(17)21-23-5-2-4-18-15(13)23/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,21)
InChIKeyOQVOEJQVDHUNIR-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.77
Rot. Bonds3

About methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate

methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate (PubChem CID 45486147) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
PubChem CID45486147
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Namemethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C16H17N7O2/c1-25-16(24)10-3-6-22(8-10)12-7-11(19-9-20-12)13-14(17)21-23-5-2-4-18-15(13)23/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,21)
InChIKeyOQVOEJQVDHUNIR-UHFFFAOYSA-N
XLogP0.77
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate (CID 45486147) is methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.
What is the InChIKey of methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The InChIKey is OQVOEJQVDHUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-25-16(24)10-3-6-22(8-10)12-7-11(19-9-20-12)13-14(17)21-23-5-2-4-18-15(13)23/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,21).
What are the key properties of methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 45486147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).