(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one

C32H44N8O3 — CID 148580454

IUPAC(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C32H44N8O3/c1-22(2)27-20-34-40-30(27)36-31(35-26-11-15-43-16-12-26)37-32(40)33-19-24-8-5-7-23(17-24)18-28(41)25-10-14-39(21-25)29(42)9-6-13-38(3)4/h5-9,17,20,22,25-26H,10-16,18-19,21H2,1-4H3,(H2,33,35,36,37)/b9-6+
InChIKeyMYQHOOXJJCJHEB-RMKNXTFCSA-N
MW588.76 g/mol
LogP3.53
Rot. Bonds12

About (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 148580454) has the molecular formula C32H44N8O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID148580454
Molecular FormulaC32H44N8O3
Molecular Weight588.76 g/mol
Exact Mass588.35
IUPAC Name(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C32H44N8O3/c1-22(2)27-20-34-40-30(27)36-31(35-26-11-15-43-16-12-26)37-32(40)33-19-24-8-5-7-23(17-24)18-28(41)25-10-14-39(21-25)29(42)9-6-13-38(3)4/h5-9,17,20,22,25-26H,10-16,18-19,21H2,1-4H3,(H2,33,35,36,37)/b9-6+
InChIKeyMYQHOOXJJCJHEB-RMKNXTFCSA-N
XLogP3.53
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one (CID 148580454) is (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one is CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is MYQHOOXJJCJHEB-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H44N8O3/c1-22(2)27-20-34-40-30(27)36-31(35-26-11-15-43-16-12-26)37-32(40)33-19-24-8-5-7-23(17-24)18-28(41)25-10-14-39(21-25)29(42)9-6-13-38(3)4/h5-9,17,20,22,25-26H,10-16,18-19,21H2,1-4H3,(H2,33,35,36,37)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 588.76 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 148580454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).