(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide

C35H41N9O2 — CID 169186972

IUPAC(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(O[C@@H]3CCCNC3)nc12
InChIInChI=1S/C35H41N9O2/c1-23(2)30-22-39-44-33(30)41-35(46-27-10-7-16-36-21-27)42-34(44)38-20-25-9-5-6-11-28(25)32-29-14-13-26(19-24(29)15-17-37-32)40-31(45)12-8-18-43(3)4/h5-6,8-9,11-15,17,19,22-23,27,36H,7,10,16,18,20-21H2,1-4H3,(H,40,45)(H,38,41,42)/b12-8+/t27-/m1/s1
InChIKeyCVHHZQXOXWMECT-SQFSSCTGSA-N
MW619.77 g/mol
LogP5.26
Rot. Bonds11

About (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide (PubChem CID 169186972) has the molecular formula C35H41N9O2 and a molecular weight of 619.77 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
PubChem CID169186972
Molecular FormulaC35H41N9O2
Molecular Weight619.77 g/mol
Exact Mass619.34
IUPAC Name(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(O[C@@H]3CCCNC3)nc12
InChIInChI=1S/C35H41N9O2/c1-23(2)30-22-39-44-33(30)41-35(46-27-10-7-16-36-21-27)42-34(44)38-20-25-9-5-6-11-28(25)32-29-14-13-26(19-24(29)15-17-37-32)40-31(45)12-8-18-43(3)4/h5-6,8-9,11-15,17,19,22-23,27,36H,7,10,16,18,20-21H2,1-4H3,(H,40,45)(H,38,41,42)/b12-8+/t27-/m1/s1
InChIKeyCVHHZQXOXWMECT-SQFSSCTGSA-N
XLogP5.26
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide (CID 169186972) is (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(O[C@@H]3CCCNC3)nc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide?
The InChIKey is CVHHZQXOXWMECT-SQFSSCTGSA-N. The full InChI is InChI=1S/C35H41N9O2/c1-23(2)30-22-39-44-33(30)41-35(46-27-10-7-16-36-21-27)42-34(44)38-20-25-9-5-6-11-28(25)32-29-14-13-26(19-24(29)15-17-37-32)40-31(45)12-8-18-43(3)4/h5-6,8-9,11-15,17,19,22-23,27,36H,7,10,16,18,20-21H2,1-4H3,(H,40,45)(H,38,41,42)/b12-8+/t27-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide has a molecular weight of 619.77 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 169186972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).