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

C36H41N9O2 — CID 169187061

IUPAC(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(N3CC4COCC4C3)nc12
InChIInChI=1S/C36H41N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,18,23,26-27H,15,17,19-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+
InChIKeyUWMHONZLBWOYHD-JXMROGBWSA-N
MW631.79 g/mol
LogP5.21
Rot. Bonds10

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

(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 169187061) has the molecular formula C36H41N9O2 and a molecular weight of 631.79 g/mol. Its IUPAC name is (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID169187061
Molecular FormulaC36H41N9O2
Molecular Weight631.79 g/mol
Exact Mass631.34
IUPAC Name(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(N3CC4COCC4C3)nc12
InChIInChI=1S/C36H41N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,18,23,26-27H,15,17,19-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+
InChIKeyUWMHONZLBWOYHD-JXMROGBWSA-N
XLogP5.21
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 169187061) is (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(N3CC4COCC4C3)nc12.
What is the InChIKey of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UWMHONZLBWOYHD-JXMROGBWSA-N. The full InChI is InChI=1S/C36H41N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,18,23,26-27H,15,17,19-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+.
What are the key properties of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 631.79 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 169187061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).