N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide

C30H33F2N7O4 — CID 143163648

IUPACN'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
SMILESCC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(CNCCN2CCOCC2)C1
InChIInChI=1S/C30H33F2N7O4/c1-20-14-21(17-33-8-9-38-10-12-42-13-11-38)18-39-29(20)30(34-19-35-39)43-26-7-6-24(15-25(26)32)37-28(41)16-27(40)36-23-4-2-22(31)3-5-23/h2-7,15,18-19,33H,8-14,16-17H2,1H3,(H,36,40)(H,37,41)
InChIKeyMGHFQIMSQHRPDU-UHFFFAOYSA-N
MW593.64 g/mol
LogP3.45
Rot. Bonds10

About N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide

N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 143163648) has the molecular formula C30H33F2N7O4 and a molecular weight of 593.64 g/mol. Its IUPAC name is N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID143163648
Molecular FormulaC30H33F2N7O4
Molecular Weight593.64 g/mol
Exact Mass593.26
IUPAC NameN'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
SMILESCC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(CNCCN2CCOCC2)C1
InChIInChI=1S/C30H33F2N7O4/c1-20-14-21(17-33-8-9-38-10-12-42-13-11-38)18-39-29(20)30(34-19-35-39)43-26-7-6-24(15-25(26)32)37-28(41)16-27(40)36-23-4-2-22(31)3-5-23/h2-7,15,18-19,33H,8-14,16-17H2,1H3,(H,36,40)(H,37,41)
InChIKeyMGHFQIMSQHRPDU-UHFFFAOYSA-N
XLogP3.45
TPSA119.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

US12202835, Example 20
CID 162425151
5-[4-(3,5-difluorophenoxy)anilino]-N'-(2-morpholin-4-ylethyl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797673
N-[2-[4-[[5-[(4-aminopiperidin-1-yl)methyl]-7-(2-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluoroanilino]ethyl]-2-(4-fluorophenyl)acetamide
CID 123548000
1-N'-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,8a-dihydroquinolin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
CID 130444053
5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
CID 135988108
5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
CID 136507186
N-[4-[[(2Z)-5-anilino-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 137256114
N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 137256123
N-[4-[[(2Z)-5-(dimethylcarbamoylamino)-2-(2-iminoethylidene)-1H-pyridin-3-yl]oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 137256216
1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
CID 143025828
N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 143163655
3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
CID 143163720

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide (CID 143163648) is N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide is CC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(CNCCN2CCOCC2)C1.
What is the InChIKey of N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is MGHFQIMSQHRPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O4/c1-20-14-21(17-33-8-9-38-10-12-42-13-11-38)18-39-29(20)30(34-19-35-39)43-26-7-6-24(15-25(26)32)37-28(41)16-27(40)36-23-4-2-22(31)3-5-23/h2-7,15,18-19,33H,8-14,16-17H2,1H3,(H,36,40)(H,37,41).
What are the key properties of N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide?
N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 593.64 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 143163648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).