[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate

C38H43N9O3 — CID 163388711

IUPAC[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)CN1CC=C(CNc2nc(NCc3ccccc3-c3nccc4cc(NC=O)ccc34)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C38H43N9O3/c1-24(2)34-21-43-47-36(34)44-37(40-19-28-13-16-46(17-14-28)22-25(3)26(4)50-27(5)49)45-38(47)41-20-30-8-6-7-9-32(30)35-33-11-10-31(42-23-48)18-29(33)12-15-39-35/h6-13,15,18,21,23-24H,14,16-17,19-20,22H2,1-5H3,(H,42,48)(H2,40,41,44,45)/b26-25+
InChIKeySRURMXZLSFRCEQ-OCEACIFDSA-N
MW673.82 g/mol
LogP6.54
Rot. Bonds13

About [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate

[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate (PubChem CID 163388711) has the molecular formula C38H43N9O3 and a molecular weight of 673.82 g/mol. Its IUPAC name is [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate
PubChem CID163388711
Molecular FormulaC38H43N9O3
Molecular Weight673.82 g/mol
Exact Mass673.35
IUPAC Name[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)CN1CC=C(CNc2nc(NCc3ccccc3-c3nccc4cc(NC=O)ccc34)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C38H43N9O3/c1-24(2)34-21-43-47-36(34)44-37(40-19-28-13-16-46(17-14-28)22-25(3)26(4)50-27(5)49)45-38(47)41-20-30-8-6-7-9-32(30)35-33-11-10-31(42-23-48)18-29(33)12-15-39-35/h6-13,15,18,21,23-24H,14,16-17,19-20,22H2,1-5H3,(H,42,48)(H2,40,41,44,45)/b26-25+
InChIKeySRURMXZLSFRCEQ-OCEACIFDSA-N
XLogP6.54
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide
CID 163388739
2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 163388720
2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169186919
N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide
CID 163388714
2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 176800414
2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 176862537
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
CID 170234515
(E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 169187096
(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
CID 170763500
2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169186963
N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169186845
1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine
CID 169186976

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate?
The IUPAC name of [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate (CID 163388711) is [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate?
The canonical SMILES for [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate is CC(=O)O/C(C)=C(\C)CN1CC=C(CNc2nc(NCc3ccccc3-c3nccc4cc(NC=O)ccc34)n3ncc(C(C)C)c3n2)CC1.
What is the InChIKey of [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate?
The InChIKey is SRURMXZLSFRCEQ-OCEACIFDSA-N. The full InChI is InChI=1S/C38H43N9O3/c1-24(2)34-21-43-47-36(34)44-37(40-19-28-13-16-46(17-14-28)22-25(3)26(4)50-27(5)49)45-38(47)41-20-30-8-6-7-9-32(30)35-33-11-10-31(42-23-48)18-29(33)12-15-39-35/h6-13,15,18,21,23-24H,14,16-17,19-20,22H2,1-5H3,(H,42,48)(H2,40,41,44,45)/b26-25+.
What are the key properties of [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate?
[(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate has a molecular weight of 673.82 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[[[4-[[2-(6-formamidoisoquinolin-1-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbut-2-en-2-yl] acetate is sourced from PubChem (CID 163388711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).