1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one

C47H63N13O4 — CID 159809949

About 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one

1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one (PubChem CID 159809949) has the molecular formula C47H63N13O4 and a molecular weight of 874.11 g/mol. Its IUPAC name is 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one
• PubChem CID: 159809949
• Molecular Formula: C47H63N13O4
• Molecular Weight: 874.11 g/mol
• Exact Mass: 873.51
• IUPAC Name: 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one
• SMILES: CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12.CCC(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C24H32N6O2.C23H31N7O2/c1-4-20(31)13-17-6-5-7-18(12-17)14-25-24-29-23(27-19-8-10-32-11-9-19)28-22-21(16(2)3)15-26-30(22)24;1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24/h5-7,12,15-16,19H,4,8-11,13-14H2,1-3H3,(H2,25,27,28,29);3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29)
• InChIKey: NKWWBZACULGMSD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 212.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one (CID 159809949) is 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one.

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

The canonical SMILES for 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one is CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12.CCC(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

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

The InChIKey is NKWWBZACULGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.C23H31N7O2/c1-4-20(31)13-17-6-5-7-18(12-17)14-25-24-29-23(27-19-8-10-32-11-9-19)28-22-21(16(2)3)15-26-30(22)24;1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24/h5-7,12,15-16,19H,4,8-11,13-14H2,1-3H3,(H2,25,27,28,29);3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29).

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

1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one has a molecular weight of 874.11 g/mol, XLogP of 6.49, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butan-2-one is sourced from PubChem (CID 159809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).