N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

C27H29N7O3 — CID 123669655

IUPACN-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3c(OC)cc4c(c3CC)CCN(C)C4)nc3ccnn23)c1
InChIInChI=1S/C27H29N7O3/c1-5-20-21-11-13-33(3)16-17(21)14-22(36-4)25(20)31-26-30-23-10-12-28-34(23)27(32-26)37-19-9-7-8-18(15-19)29-24(35)6-2/h6-10,12,14-15H,2,5,11,13,16H2,1,3-4H3,(H,29,35)(H,30,31)
InChIKeyQNTWZTXHABAVQQ-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.34
Rot. Bonds8

About N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 123669655) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID123669655
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC NameN-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3c(OC)cc4c(c3CC)CCN(C)C4)nc3ccnn23)c1
InChIInChI=1S/C27H29N7O3/c1-5-20-21-11-13-33(3)16-17(21)14-22(36-4)25(20)31-26-30-23-10-12-28-34(23)27(32-26)37-19-9-7-8-18(15-19)29-24(35)6-2/h6-10,12,14-15H,2,5,11,13,16H2,1,3-4H3,(H,29,35)(H,30,31)
InChIKeyQNTWZTXHABAVQQ-UHFFFAOYSA-N
XLogP4.34
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 159852208
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926
N-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 163216075
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 162676477
N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 58408055
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
CID 118361750
N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142770919
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 123669655) is N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3c(OC)cc4c(c3CC)CCN(C)C4)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is QNTWZTXHABAVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-5-20-21-11-13-33(3)16-17(21)14-22(36-4)25(20)31-26-30-23-10-12-28-34(23)27(32-26)37-19-9-7-8-18(15-19)29-24(35)6-2/h6-10,12,14-15H,2,5,11,13,16H2,1,3-4H3,(H,29,35)(H,30,31).
What are the key properties of N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 499.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 123669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).