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

C37H41N7O4 — CID 66710926

IUPACbenzyl 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
SMILESCOc1cc(N2CCCC(N3CCN(C(=O)OCc4ccccc4)CC3)C2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C37H41N7O4/c1-46-34-13-7-6-12-31(34)33-17-15-29-24-38-36(40-44(29)33)39-32-16-14-28(23-35(32)47-2)43-18-8-11-30(25-43)41-19-21-42(22-20-41)37(45)48-26-27-9-4-3-5-10-27/h3-7,9-10,12-17,23-24,30H,8,11,18-22,25-26H2,1-2H3,(H,39,40)
InChIKeyAXPRVACMUUINAO-UHFFFAOYSA-N
MW647.78 g/mol
LogP6.08
Rot. Bonds9

About 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

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 (PubChem CID 66710926) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID66710926
Molecular FormulaC37H41N7O4
Molecular Weight647.78 g/mol
Exact Mass647.32
IUPAC Namebenzyl 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
SMILESCOc1cc(N2CCCC(N3CCN(C(=O)OCc4ccccc4)CC3)C2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C37H41N7O4/c1-46-34-13-7-6-12-31(34)33-17-15-29-24-38-36(40-44(29)33)39-32-16-14-28(23-35(32)47-2)43-18-8-11-30(25-43)41-19-21-42(22-20-41)37(45)48-26-27-9-4-3-5-10-27/h3-7,9-10,12-17,23-24,30H,8,11,18-22,25-26H2,1-2H3,(H,39,40)
InChIKeyAXPRVACMUUINAO-UHFFFAOYSA-N
XLogP6.08
TPSA96.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
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
1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
CID 87394487
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
(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol
CID 136942061
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
benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169087008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCCC(N3CCN(C(=O)OCc4ccccc4)CC3)C2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of 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?
The InChIKey is AXPRVACMUUINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-46-34-13-7-6-12-31(34)33-17-15-29-24-38-36(40-44(29)33)39-32-16-14-28(23-35(32)47-2)43-18-8-11-30(25-43)41-19-21-42(22-20-41)37(45)48-26-27-9-4-3-5-10-27/h3-7,9-10,12-17,23-24,30H,8,11,18-22,25-26H2,1-2H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 647.78 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66710926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).