6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine

C22H22N8O3 — CID 15979193

IUPAC6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cc(Nc2ccccn2)nc(N2CCC[C@H]2c2cc(-c3nccnc3OC)no2)n1
InChIInChI=1S/C22H22N8O3/c1-31-19-13-18(26-17-7-3-4-8-23-17)27-22(28-19)30-11-5-6-15(30)16-12-14(29-33-16)20-21(32-2)25-10-9-24-20/h3-4,7-10,12-13,15H,5-6,11H2,1-2H3,(H,23,26,27,28)/t15-/m0/s1
InChIKeyMCIXBWAYLGPDCA-HNNXBMFYSA-N
MW446.47 g/mol
LogP3.42
Rot. Bonds7

About 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine

6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine (PubChem CID 15979193) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
PubChem CID15979193
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cc(Nc2ccccn2)nc(N2CCC[C@H]2c2cc(-c3nccnc3OC)no2)n1
InChIInChI=1S/C22H22N8O3/c1-31-19-13-18(26-17-7-3-4-8-23-17)27-22(28-19)30-11-5-6-15(30)16-12-14(29-33-16)20-21(32-2)25-10-9-24-20/h3-4,7-10,12-13,15H,5-6,11H2,1-2H3,(H,23,26,27,28)/t15-/m0/s1
InChIKeyMCIXBWAYLGPDCA-HNNXBMFYSA-N
XLogP3.42
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine (CID 15979193) is 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine is COc1cc(Nc2ccccn2)nc(N2CCC[C@H]2c2cc(-c3nccnc3OC)no2)n1.
What is the InChIKey of 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is MCIXBWAYLGPDCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-31-19-13-18(26-17-7-3-4-8-23-17)27-22(28-19)30-11-5-6-15(30)16-12-14(29-33-16)20-21(32-2)25-10-9-24-20/h3-4,7-10,12-13,15H,5-6,11H2,1-2H3,(H,23,26,27,28)/t15-/m0/s1.
What are the key properties of 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine?
6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 446.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 15979193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).