N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide

C27H31N7O2 — CID 66711045

IUPACN-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIInChI=1S/C27H31N7O2/c1-32(2)14-13-28-26(35)21-5-3-20(4-6-21)25-12-11-24-19-29-27(31-34(24)25)30-22-7-9-23(10-8-22)33-15-17-36-18-16-33/h3-12,19H,13-18H2,1-2H3,(H,28,35)(H,30,31)
InChIKeyFNFITVZHPDOGCV-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.27
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (PubChem CID 66711045) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
PubChem CID66711045
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIInChI=1S/C27H31N7O2/c1-32(2)14-13-28-26(35)21-5-3-20(4-6-21)25-12-11-24-19-29-27(31-34(24)25)30-22-7-9-23(10-8-22)33-15-17-36-18-16-33/h3-12,19H,13-18H2,1-2H3,(H,28,35)(H,30,31)
InChIKeyFNFITVZHPDOGCV-UHFFFAOYSA-N
XLogP3.27
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66710898
N-methyl-4-[2-(3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66711044
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712724
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
7-[4-(methoxymethyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712504
2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66711902
[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 66711226
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
N-[2-(dimethylamino)ethyl]-5-(4-piperidin-1-ylanilino)pyridine-3-carboxamide
CID 109229226

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (CID 66711045) is N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?
The InChIKey is FNFITVZHPDOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-32(2)14-13-28-26(35)21-5-3-20(4-6-21)25-12-11-24-19-29-27(31-34(24)25)30-22-7-9-23(10-8-22)33-15-17-36-18-16-33/h3-12,19H,13-18H2,1-2H3,(H,28,35)(H,30,31).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide has a molecular weight of 485.59 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is sourced from PubChem (CID 66711045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).