3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide

C20H16ClN5O2 — CID 66710717

IUPAC3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
SMILESCOc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(C(N)=O)c3)nn12
InChIInChI=1S/C20H16ClN5O2/c1-28-18-8-5-13(21)10-16(18)17-7-6-15-11-23-20(25-26(15)17)24-14-4-2-3-12(9-14)19(22)27/h2-11H,1H3,(H2,22,27)(H,24,25)
InChIKeyNGYGORADSFIDAK-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.90
Rot. Bonds5

About 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide

3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide (PubChem CID 66710717) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
PubChem CID66710717
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
SMILESCOc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(C(N)=O)c3)nn12
InChIInChI=1S/C20H16ClN5O2/c1-28-18-8-5-13(21)10-16(18)17-7-6-15-11-23-20(25-26(15)17)24-14-4-2-3-12(9-14)19(22)27/h2-11H,1H3,(H2,22,27)(H,24,25)
InChIKeyNGYGORADSFIDAK-UHFFFAOYSA-N
XLogP3.90
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711177
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 66711909
7-(2-methoxyphenyl)-N-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712598
N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine
CID 66712095
[3-[[4-(5-chloro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
CID 53491929
[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 66711226
N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434380
N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66711059
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
N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710929

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide?
The IUPAC name of 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide (CID 66710717) is 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide is COc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(C(N)=O)c3)nn12.
What is the InChIKey of 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide?
The InChIKey is NGYGORADSFIDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-28-18-8-5-13(21)10-16(18)17-7-6-15-11-23-20(25-26(15)17)24-14-4-2-3-12(9-14)19(22)27/h2-11H,1H3,(H2,22,27)(H,24,25).
What are the key properties of 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide?
3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide has a molecular weight of 393.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide is sourced from PubChem (CID 66710717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).