N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

C22H22N8O5 — CID 140697777

About N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (PubChem CID 140697777) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
• PubChem CID: 140697777
• Molecular Formula: C22H22N8O5
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
• SMILES: Cc1nccc(-n2ccc(N3CCO[C@H](C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)n1
• InChI: InChI=1S/C22H22N8O5/c1-12-24-7-5-16(25-12)30-8-6-17(27-30)29-9-10-34-18(20(29)31)22(2,33)21(32)26-13-3-4-14-15(11-13)35-28-19(14)23/h3-8,11,18,33H,9-10H2,1-2H3,(H2,23,28)(H,26,32)/t18-,22?/m0/s1
• InChIKey: CEYKLQWTKGVNJJ-HXBUSHRASA-N
• XLogP: 0.82
• TPSA: 174.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (CID 140697777) is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is Cc1nccc(-n2ccc(N3CCO[C@H](C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)n1.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The InChIKey is CEYKLQWTKGVNJJ-HXBUSHRASA-N. The full InChI is InChI=1S/C22H22N8O5/c1-12-24-7-5-16(25-12)30-8-6-17(27-30)29-9-10-34-18(20(29)31)22(2,33)21(32)26-13-3-4-14-15(11-13)35-28-19(14)23/h3-8,11,18,33H,9-10H2,1-2H3,(H2,23,28)(H,26,32)/t18-,22?/m0/s1.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide has a molecular weight of 478.47 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is sourced from PubChem (CID 140697777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).