4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide

C31H38N8O2 — CID 66711516

IUPAC4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nn23)cc1
InChIInChI=1S/C31H38N8O2/c1-32-30(40)23-6-4-22(5-7-23)28-11-9-26-21-33-31(35-39(26)28)34-27-10-8-25(20-29(27)41-3)37-14-12-24(13-15-37)38-18-16-36(2)17-19-38/h4-11,20-21,24H,12-19H2,1-3H3,(H,32,40)(H,34,35)
InChIKeyMIMMJGXQSLGEOU-UHFFFAOYSA-N
MW554.70 g/mol
LogP3.72
Rot. Bonds7

About 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide

4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide (PubChem CID 66711516) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
PubChem CID66711516
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nn23)cc1
InChIInChI=1S/C31H38N8O2/c1-32-30(40)23-6-4-22(5-7-23)28-11-9-26-21-33-31(35-39(26)28)34-27-10-8-25(20-29(27)41-3)37-14-12-24(13-15-37)38-18-16-36(2)17-19-38/h4-11,20-21,24H,12-19H2,1-3H3,(H,32,40)(H,34,35)
InChIKeyMIMMJGXQSLGEOU-UHFFFAOYSA-N
XLogP3.72
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanone
CID 66711941
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
CID 67432610
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
N-methyl-4-[2-(3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66711044
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 155008944
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474
benzyl 4-[1-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]piperazine-1-carboxylate
CID 66710926

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide (CID 66711516) is 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nn23)cc1.
What is the InChIKey of 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide?
The InChIKey is MIMMJGXQSLGEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-32-30(40)23-6-4-22(5-7-23)28-11-9-26-21-33-31(35-39(26)28)34-27-10-8-25(20-29(27)41-3)37-14-12-24(13-15-37)38-18-16-36(2)17-19-38/h4-11,20-21,24H,12-19H2,1-3H3,(H,32,40)(H,34,35).
What are the key properties of 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide?
4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide has a molecular weight of 554.70 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 66711516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).