N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide

C28H38N8O4 — CID 166679727

About N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide (PubChem CID 166679727) has the molecular formula C28H38N8O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide
• PubChem CID: 166679727
• Molecular Formula: C28H38N8O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide
• SMILES: CCC(=O)N1CCOCC1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C28H38N8O4/c1-4-24(37)35-10-13-40-17-23(35)26(38)31-21-7-5-6-19(14-21)15-29-28-34-27(32-20-8-11-39-12-9-20)33-25-22(18(2)3)16-30-36(25)28/h5-7,14,16,18,20,23H,4,8-13,15,17H2,1-3H3,(H,31,38)(H2,29,32,33,34)
• InChIKey: NMXBDRHQCFNSJO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 135.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide?

The IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide (CID 166679727) is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide.

What is the SMILES notation for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide?

The canonical SMILES for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide is CCC(=O)N1CCOCC1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide?

The InChIKey is NMXBDRHQCFNSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O4/c1-4-24(37)35-10-13-40-17-23(35)26(38)31-21-7-5-6-19(14-21)15-29-28-34-27(32-20-8-11-39-12-9-20)33-25-22(18(2)3)16-30-36(25)28/h5-7,14,16,18,20,23H,4,8-13,15,17H2,1-3H3,(H,31,38)(H2,29,32,33,34).

What are the key properties of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide?

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide is sourced from PubChem (CID 166679727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).