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

C26H25N7O3 — CID 171617450

IUPACN-[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
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N3CCCC3)c(OC)c2)cc1
InChIInChI=1S/C26H25N7O3/c1-3-21(34)30-18-9-6-16(7-10-18)23-22(24-25(27)28-15-29-33(24)31-23)17-8-11-19(20(14-17)36-2)26(35)32-12-4-5-13-32/h3,6-11,14-15H,1,4-5,12-13H2,2H3,(H,30,34)(H2,27,28,29)
InChIKeyJPWBHKYNHZWSRF-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.41
Rot. Bonds6

About 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

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 (PubChem CID 171617450) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171617450
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC NameN-[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
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N3CCCC3)c(OC)c2)cc1
InChIInChI=1S/C26H25N7O3/c1-3-21(34)30-18-9-6-16(7-10-18)23-22(24-25(27)28-15-29-33(24)31-23)17-8-11-19(20(14-17)36-2)26(35)32-12-4-5-13-32/h3,6-11,14-15H,1,4-5,12-13H2,2H3,(H,30,34)(H2,27,28,29)
InChIKeyJPWBHKYNHZWSRF-UHFFFAOYSA-N
XLogP3.41
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
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-(2-fluoroethyl)-2-methoxybenzamide
CID 171617828
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-(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-[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
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
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
4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 171617519
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N3CCCC3)c(OC)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JPWBHKYNHZWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-3-21(34)30-18-9-6-16(7-10-18)23-22(24-25(27)28-15-29-33(24)31-23)17-8-11-19(20(14-17)36-2)26(35)32-12-4-5-13-32/h3,6-11,14-15H,1,4-5,12-13H2,2H3,(H,30,34)(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 483.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171617450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).