7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C30H36N6O3 — CID 66712191

IUPAC7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nn12
InChIInChI=1S/C30H36N6O3/c1-3-39-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-36(24)27)32-26-10-8-23(20-29(26)37-2)34-14-12-22(13-15-34)35-16-18-38-19-17-35/h4-11,20-22H,3,12-19H2,1-2H3,(H,32,33)
InChIKeyBBBAKRBBRLONMJ-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.85
Rot. Bonds8

About 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712191) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712191
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nn12
InChIInChI=1S/C30H36N6O3/c1-3-39-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-36(24)27)32-26-10-8-23(20-29(26)37-2)34-14-12-22(13-15-34)35-16-18-38-19-17-35/h4-11,20-22H,3,12-19H2,1-2H3,(H,32,33)
InChIKeyBBBAKRBBRLONMJ-UHFFFAOYSA-N
XLogP4.85
TPSA76.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
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
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
CID 66712286
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
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
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
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
N-(3-fluoro-4-morpholin-4-ylphenyl)-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710818
1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 77175071
2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
CID 86581580
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 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) is 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nn12.
What is the InChIKey of 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BBBAKRBBRLONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-3-39-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-36(24)27)32-26-10-8-23(20-29(26)37-2)34-14-12-22(13-15-34)35-16-18-38-19-17-35/h4-11,20-22H,3,12-19H2,1-2H3,(H,32,33).
What are the key properties of 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 528.66 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).