(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H24N6O2 — CID 77080117

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCOC(Cn3cccn3)C2)nc(N)n1
InChIInChI=1S/C17H24N6O2/c1-12(2)14-9-15(21-17(18)20-14)16(24)22-6-4-8-25-13(10-22)11-23-7-3-5-19-23/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyNOJMVUXVLPEBGB-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.31
Rot. Bonds4

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 77080117) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID77080117
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCOC(Cn3cccn3)C2)nc(N)n1
InChIInChI=1S/C17H24N6O2/c1-12(2)14-9-15(21-17(18)20-14)16(24)22-6-4-8-25-13(10-22)11-23-7-3-5-19-23/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyNOJMVUXVLPEBGB-UHFFFAOYSA-N
XLogP1.31
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 77080117) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is CC(C)c1cc(C(=O)N2CCCOC(Cn3cccn3)C2)nc(N)n1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is NOJMVUXVLPEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(2)14-9-15(21-17(18)20-14)16(24)22-6-4-8-25-13(10-22)11-23-7-3-5-19-23/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H2,18,20,21).
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 344.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 77080117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).