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

C20H20N8O3S — CID 87663179

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

N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 87663179) has the molecular formula C20H20N8O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 87663179
• Molecular Formula: C20H20N8O3S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.14
• IUPAC Name: N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: COc1cc(Nc2nccs2)nc(N2CCC[C@H]2c2cc(-c3nccnc3OC)no2)n1
• InChI: InChI=1S/C20H20N8O3S/c1-29-16-11-15(25-20-23-7-9-32-20)24-19(26-16)28-8-3-4-13(28)14-10-12(27-31-14)17-18(30-2)22-6-5-21-17/h5-7,9-11,13H,3-4,8H2,1-2H3,(H,23,24,25,26)/t13-/m0/s1
• InChIKey: IQHBTXVHYXAVQY-ZDUSSCGKSA-N
• XLogP: 3.48
• TPSA: 124.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 87663179) is N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine is COc1cc(Nc2nccs2)nc(N2CCC[C@H]2c2cc(-c3nccnc3OC)no2)n1.

What is the InChIKey of N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is IQHBTXVHYXAVQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N8O3S/c1-29-16-11-15(25-20-23-7-9-32-20)24-19(26-16)28-8-3-4-13(28)14-10-12(27-31-14)17-18(30-2)22-6-5-21-17/h5-7,9-11,13H,3-4,8H2,1-2H3,(H,23,24,25,26)/t13-/m0/s1.

What are the key properties of N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine?

N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 452.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methoxy-2-[(2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87663179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).