2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine

C40H39N13O3 — CID 67447330

IUPAC2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(-c2ccc3cnc(-c4c(N)cccc4N)nn23)cn1.COc1ccc(-c2ccc3cnc(Nc4cccc(NC(=O)CN(C)C)c4)nn23)cn1
InChIInChI=1S/C22H23N7O2.C18H16N6O/c1-28(2)14-20(30)25-16-5-4-6-17(11-16)26-22-24-13-18-8-9-19(29(18)27-22)15-7-10-21(31-3)23-12-15;1-25-16-8-5-11(9-21-16)15-7-6-12-10-22-18(23-24(12)15)17-13(19)3-2-4-14(17)20/h4-13H,14H2,1-3H3,(H,25,30)(H,26,27);2-10H,19-20H2,1H3
InChIKeyIIJNQSLXVFDFNC-UHFFFAOYSA-N
MW749.84 g/mol
LogP5.67
Rot. Bonds10

About 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine

2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine (PubChem CID 67447330) has the molecular formula C40H39N13O3 and a molecular weight of 749.84 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine
PubChem CID67447330
Molecular FormulaC40H39N13O3
Molecular Weight749.84 g/mol
Exact Mass749.33
IUPAC Name2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(-c2ccc3cnc(-c4c(N)cccc4N)nn23)cn1.COc1ccc(-c2ccc3cnc(Nc4cccc(NC(=O)CN(C)C)c4)nn23)cn1
InChIInChI=1S/C22H23N7O2.C18H16N6O/c1-28(2)14-20(30)25-16-5-4-6-17(11-16)26-22-24-13-18-8-9-19(29(18)27-22)15-7-10-21(31-3)23-12-15;1-25-16-8-5-11(9-21-16)15-7-6-12-10-22-18(23-24(12)15)17-13(19)3-2-4-14(17)20/h4-13H,14H2,1-3H3,(H,25,30)(H,26,27);2-10H,19-20H2,1H3
InChIKeyIIJNQSLXVFDFNC-UHFFFAOYSA-N
XLogP5.67
TPSA201.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.84
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine with MolForge

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Related Compounds

3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 66710717
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
N-methyl-4-[2-(3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66711044
2-(3-aminophenyl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 62499152
N-(3-amino-4-methoxyphenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 67315900
2-(dimethylamino)-N-(3-propoxyphenyl)acetamide
CID 54843924
3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]carbamoyl]-5-methoxybenzoic acid
CID 131948960
N-[2-(dimethylamino)ethyl]-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66711045
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
2-(2-aminophenyl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 16795634
N-(3-methoxyphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464513
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine?
The IUPAC name of 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine (CID 67447330) is 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine is COc1ccc(-c2ccc3cnc(-c4c(N)cccc4N)nn23)cn1.COc1ccc(-c2ccc3cnc(Nc4cccc(NC(=O)CN(C)C)c4)nn23)cn1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine?
The InChIKey is IIJNQSLXVFDFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2.C18H16N6O/c1-28(2)14-20(30)25-16-5-4-6-17(11-16)26-22-24-13-18-8-9-19(29(18)27-22)15-7-10-21(31-3)23-12-15;1-25-16-8-5-11(9-21-16)15-7-6-12-10-22-18(23-24(12)15)17-13(19)3-2-4-14(17)20/h4-13H,14H2,1-3H3,(H,25,30)(H,26,27);2-10H,19-20H2,1H3.
What are the key properties of 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine?
2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine has a molecular weight of 749.84 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 67447330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).