(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide

C29H40N8O2 — CID 122517768

IUPAC(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H40N8O2/c1-21(2)25-20-31-37-27(25)34-28(33-23-11-16-39-17-12-23)35-29(37)30-19-22-8-6-9-24(18-22)32-26(38)10-7-15-36-13-4-3-5-14-36/h6-10,18,20-21,23H,3-5,11-17,19H2,1-2H3,(H,32,38)(H2,30,33,34,35)/b10-7+
InChIKeyQKKNVJXKZQGYTA-JXMROGBWSA-N
MW532.69 g/mol
LogP4.43
Rot. Bonds10

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

(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 122517768) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID122517768
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C29H40N8O2/c1-21(2)25-20-31-37-27(25)34-28(33-23-11-16-39-17-12-23)35-29(37)30-19-22-8-6-9-24(18-22)32-26(38)10-7-15-36-13-4-3-5-14-36/h6-10,18,20-21,23H,3-5,11-17,19H2,1-2H3,(H,32,38)(H2,30,33,34,35)/b10-7+
InChIKeyQKKNVJXKZQGYTA-JXMROGBWSA-N
XLogP4.43
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide (CID 122517768) is (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide is CC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCCC4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is QKKNVJXKZQGYTA-JXMROGBWSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-21(2)25-20-31-37-27(25)34-28(33-23-11-16-39-17-12-23)35-29(37)30-19-22-8-6-9-24(18-22)32-26(38)10-7-15-36-13-4-3-5-14-36/h6-10,18,20-21,23H,3-5,11-17,19H2,1-2H3,(H,32,38)(H2,30,33,34,35)/b10-7+.
What are the key properties of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 532.69 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 122517768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).