2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H31N9O3 — CID 123195208

IUPAC2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)C(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C26H31N9O3/c1-26(2,3)22(16-6-7-20(28-9-16)17-10-30-25(27)31-11-17)23-33-24(38-34-23)18-12-32-35(14-18)15-21(36)29-13-19-5-4-8-37-19/h6-7,9-12,14,19,22H,4-5,8,13,15H2,1-3H3,(H,29,36)(H2,27,30,31)
InChIKeyVSQJCRGTHDQFTR-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.84
Rot. Bonds8

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 123195208) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID123195208
Molecular FormulaC26H31N9O3
Molecular Weight517.59 g/mol
Exact Mass517.25
IUPAC Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)C(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C26H31N9O3/c1-26(2,3)22(16-6-7-20(28-9-16)17-10-30-25(27)31-11-17)23-33-24(38-34-23)18-12-32-35(14-18)15-21(36)29-13-19-5-4-8-37-19/h6-7,9-12,14,19,22H,4-5,8,13,15H2,1-3H3,(H,29,36)(H2,27,30,31)
InChIKeyVSQJCRGTHDQFTR-UHFFFAOYSA-N
XLogP2.84
TPSA159.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 123195208) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CC(C)(C)C(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)NCC3CCCO3)c2)n1.
What is the InChIKey of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VSQJCRGTHDQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-26(2,3)22(16-6-7-20(28-9-16)17-10-30-25(27)31-11-17)23-33-24(38-34-23)18-12-32-35(14-18)15-21(36)29-13-19-5-4-8-37-19/h6-7,9-12,14,19,22H,4-5,8,13,15H2,1-3H3,(H,29,36)(H2,27,30,31).
What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 123195208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).