2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C23H27N9O2 — CID 66828508

IUPAC2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N(C)C)c2)n1
InChIInChI=1S/C23H27N9O2/c1-14(2)23(3,17-6-7-18(25-11-17)15-8-26-22(24)27-9-15)21-29-20(34-30-21)16-10-28-32(12-16)13-19(33)31(4)5/h6-12,14H,13H2,1-5H3,(H2,24,26,27)/t23-/m0/s1
InChIKeyZWLGACPSDYMCHY-QHCPKHFHSA-N
MW461.53 g/mol
LogP2.42
Rot. Bonds7

About 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 66828508) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID66828508
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N(C)C)c2)n1
InChIInChI=1S/C23H27N9O2/c1-14(2)23(3,17-6-7-18(25-11-17)15-8-26-22(24)27-9-15)21-29-20(34-30-21)16-10-28-32(12-16)13-19(33)31(4)5/h6-12,14H,13H2,1-5H3,(H2,24,26,27)/t23-/m0/s1
InChIKeyZWLGACPSDYMCHY-QHCPKHFHSA-N
XLogP2.42
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 66828508) is 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is CC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N(C)C)c2)n1.
What is the InChIKey of 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZWLGACPSDYMCHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-14(2)23(3,17-6-7-18(25-11-17)15-8-26-22(24)27-9-15)21-29-20(34-30-21)16-10-28-32(12-16)13-19(33)31(4)5/h6-12,14H,13H2,1-5H3,(H2,24,26,27)/t23-/m0/s1.
What are the key properties of 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 461.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 66828508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).