N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

C25H20N8O3 — CID 171853310

IUPACN-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3ncccn3)c(OC)c2)cc1
InChIInChI=1S/C25H20N8O3/c1-3-20(34)31-17-8-5-15(6-9-17)22-21(23-24(26)29-14-30-33(23)32-22)16-7-10-18(19(13-16)35-2)36-25-27-11-4-12-28-25/h3-14H,1H2,2H3,(H,31,34)(H2,26,29,30)
InChIKeyKAMBUEQSWDRIBY-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.76
Rot. Bonds7

About N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (PubChem CID 171853310) has the molecular formula C25H20N8O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
PubChem CID171853310
Molecular FormulaC25H20N8O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC NameN-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3ncccn3)c(OC)c2)cc1
InChIInChI=1S/C25H20N8O3/c1-3-20(34)31-17-8-5-15(6-9-17)22-21(23-24(26)29-14-30-33(23)32-22)16-7-10-18(19(13-16)35-2)36-25-27-11-4-12-28-25/h3-14H,1H2,2H3,(H,31,34)(H2,26,29,30)
InChIKeyKAMBUEQSWDRIBY-UHFFFAOYSA-N
XLogP3.76
TPSA142.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
CID 171617520
N-[4-[4-amino-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617450
N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617647
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
CID 171617828
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
CID 171617755
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
CID 171617455
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203
N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617754
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592546
4-[4-amino-6-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592521
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
CID 171853343
N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617562

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (CID 171853310) is N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3ncccn3)c(OC)c2)cc1.
What is the InChIKey of N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?
The InChIKey is KAMBUEQSWDRIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O3/c1-3-20(34)31-17-8-5-15(6-9-17)22-21(23-24(26)29-14-30-33(23)32-22)16-7-10-18(19(13-16)35-2)36-25-27-11-4-12-28-25/h3-14H,1H2,2H3,(H,31,34)(H2,26,29,30).
What are the key properties of N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide has a molecular weight of 480.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171853310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).