N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

C23H25N9O5 — CID 140697692

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (PubChem CID 140697692) has the molecular formula C23H25N9O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• PubChem CID: 140697692
• Molecular Formula: C23H25N9O5
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• SMILES: CN(C)c1nccc(-n2ccc(N3CCO[C@H](C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)n1
• InChI: InChI=1S/C23H25N9O5/c1-23(35,21(34)26-13-4-5-14-15(12-13)37-29-19(14)24)18-20(33)31(10-11-36-18)17-7-9-32(28-17)16-6-8-25-22(27-16)30(2)3/h4-9,12,18,35H,10-11H2,1-3H3,(H2,24,29)(H,26,34)/t18-,23?/m0/s1
• InChIKey: HSOXQDPJEJHHDM-XNUZUHMRSA-N
• XLogP: 0.57
• TPSA: 177.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (CID 140697692) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

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

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is CN(C)c1nccc(-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-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The InChIKey is HSOXQDPJEJHHDM-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H25N9O5/c1-23(35,21(34)26-13-4-5-14-15(12-13)37-29-19(14)24)18-20(33)31(10-11-36-18)17-7-9-32(28-17)16-6-8-25-22(27-16)30(2)3/h4-9,12,18,35H,10-11H2,1-3H3,(H2,24,29)(H,26,34)/t18-,23?/m0/s1.

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

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide has a molecular weight of 507.51 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 140697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).