N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

About N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 135139337) has the molecular formula C31H38N10O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name	N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID	135139337
Molecular Formula	C31H38N10O2
Molecular Weight	582.71 g/mol
Exact Mass	582.32
IUPAC Name	N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILES	CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc12
InChI	InChI=1S/C31H38N10O2/c1-4-21-19-33-41-28(21)37-30(40-17-6-8-23(32)20-40)38-31(41)36-26-10-5-9-25(18-26)35-29(43)22-12-14-24(15-13-22)34-27(42)11-7-16-39(2)3/h5,7,9-15,18-19,23H,4,6,8,16-17,20,32H2,1-3H3,(H,34,42)(H,35,43)(H,36,37,38)/b11-7+
InChIKey	XEAGBMJYXLREAB-YRNVUSSQSA-N
XLogP	3.67
TPSA	145.81 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 135139337) is N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc12.

What is the InChIKey of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is XEAGBMJYXLREAB-YRNVUSSQSA-N. The full InChI is InChI=1S/C31H38N10O2/c1-4-21-19-33-41-28(21)37-30(40-17-6-8-23(32)20-40)38-31(41)36-26-10-5-9-25(18-26)35-29(43)22-12-14-24(15-13-22)34-27(42)11-7-16-39(2)3/h5,7,9-15,18-19,23H,4,6,8,16-17,20,32H2,1-3H3,(H,34,42)(H,35,43)(H,36,37,38)/b11-7+.

What are the key properties of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 582.71 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 135139337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).