N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C26H27FN8O — CID 122474716

IUPACN-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)nnc3cn2)ccc1N(C)C1CCN(C)C1
InChIInChI=1S/C26H27FN8O/c1-4-25(36)30-21-13-19(8-9-22(21)34(3)20-10-11-33(2)15-20)29-23-16-35-24(14-28-23)31-32-26(35)17-6-5-7-18(27)12-17/h4-9,12-14,16,20,29H,1,10-11,15H2,2-3H3,(H,30,36)
InChIKeyAQFWBIZUYCBZBB-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.94
Rot. Bonds7

About N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474716) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
PubChem CID122474716
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC NameN-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)nnc3cn2)ccc1N(C)C1CCN(C)C1
InChIInChI=1S/C26H27FN8O/c1-4-25(36)30-21-13-19(8-9-22(21)34(3)20-10-11-33(2)15-20)29-23-16-35-24(14-28-23)31-32-26(35)17-6-5-7-18(27)12-17/h4-9,12-14,16,20,29H,1,10-11,15H2,2-3H3,(H,30,36)
InChIKeyAQFWBIZUYCBZBB-UHFFFAOYSA-N
XLogP3.94
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474716) is N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)nnc3cn2)ccc1N(C)C1CCN(C)C1.
What is the InChIKey of N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The InChIKey is AQFWBIZUYCBZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c1-4-25(36)30-21-13-19(8-9-22(21)34(3)20-10-11-33(2)15-20)29-23-16-35-24(14-28-23)31-32-26(35)17-6-5-7-18(27)12-17/h4-9,12-14,16,20,29H,1,10-11,15H2,2-3H3,(H,30,36).
What are the key properties of N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 486.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).