2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide

C22H22N8O2 — CID 77448446

IUPAC2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2nc(C(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C22H22N8O2/c1-24-18(31)12-30-11-17(10-27-30)21-28-20(29-32-21)19(15-6-7-15)14-4-2-13(3-5-14)16-8-25-22(23)26-9-16/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,24,31)(H2,23,25,26)
InChIKeyZXRDKCTWIZVJRE-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 77448446) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID77448446
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2nc(C(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C22H22N8O2/c1-24-18(31)12-30-11-17(10-27-30)21-28-20(29-32-21)19(15-6-7-15)14-4-2-13(3-5-14)16-8-25-22(23)26-9-16/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,24,31)(H2,23,25,26)
InChIKeyZXRDKCTWIZVJRE-UHFFFAOYSA-N
XLogP2.26
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide (CID 77448446) is 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2nc(C(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.
What is the InChIKey of 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is ZXRDKCTWIZVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-24-18(31)12-30-11-17(10-27-30)21-28-20(29-32-21)19(15-6-7-15)14-4-2-13(3-5-14)16-8-25-22(23)26-9-16/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,24,31)(H2,23,25,26).
What are the key properties of 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 430.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(2-aminopyrimidin-5-yl)phenyl]-cyclopropylmethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 77448446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).