2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

C17H24N6O3 — CID 175108738

IUPAC2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCn1cc(Oc2ccnc(NC3CCN(C(=O)O)C3C(C)(C)C)n2)cn1
InChIInChI=1S/C17H24N6O3/c1-17(2,3)14-12(6-8-23(14)16(24)25)20-15-18-7-5-13(21-15)26-11-9-19-22(4)10-11/h5,7,9-10,12,14H,6,8H2,1-4H3,(H,24,25)(H,18,20,21)
InChIKeyNPEXPNLNMHRFRK-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.58
Rot. Bonds4

About 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 175108738) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID175108738
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCn1cc(Oc2ccnc(NC3CCN(C(=O)O)C3C(C)(C)C)n2)cn1
InChIInChI=1S/C17H24N6O3/c1-17(2,3)14-12(6-8-23(14)16(24)25)20-15-18-7-5-13(21-15)26-11-9-19-22(4)10-11/h5,7,9-10,12,14H,6,8H2,1-4H3,(H,24,25)(H,18,20,21)
InChIKeyNPEXPNLNMHRFRK-UHFFFAOYSA-N
XLogP2.58
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 175108738) is 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is Cn1cc(Oc2ccnc(NC3CCN(C(=O)O)C3C(C)(C)C)n2)cn1.
What is the InChIKey of 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is NPEXPNLNMHRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-17(2,3)14-12(6-8-23(14)16(24)25)20-15-18-7-5-13(21-15)26-11-9-19-22(4)10-11/h5,7,9-10,12,14H,6,8H2,1-4H3,(H,24,25)(H,18,20,21).
What are the key properties of 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 360.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[4-(1-methylpyrazol-4-yl)oxypyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175108738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).