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

C26H27N7O3 — CID 171853343

IUPAC4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H27N7O3/c1-5-21(34)31-18-10-11-19(20(12-18)36-4)23-22(24-25(27)29-14-30-33(24)32-23)16-6-8-17(9-7-16)26(35)28-13-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,28,35)(H,31,34)(H2,27,29,30)
InChIKeyJWHHVWHMQWFWLJ-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.56
Rot. Bonds8

About 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

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 (PubChem CID 171853343) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
PubChem CID171853343
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H27N7O3/c1-5-21(34)31-18-10-11-19(20(12-18)36-4)23-22(24-25(27)29-14-30-33(24)32-23)16-6-8-17(9-7-16)26(35)28-13-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,28,35)(H,31,34)(H2,27,29,30)
InChIKeyJWHHVWHMQWFWLJ-UHFFFAOYSA-N
XLogP3.56
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
CID 171617828
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-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853310
4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide
CID 171853239
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
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-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617647
N-[4-[4-amino-5-[4-(oxan-4-yloxy)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853363
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is JWHHVWHMQWFWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-5-21(34)31-18-10-11-19(20(12-18)36-4)23-22(24-25(27)29-14-30-33(24)32-23)16-6-8-17(9-7-16)26(35)28-13-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,28,35)(H,31,34)(H2,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 485.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171853343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).