N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C40H42N10O7S — CID 177126603

IUPACN-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCN(CCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)nn23)c1
InChIInChI=1S/C40H42N10O7S/c1-58(55,56)46-27-8-5-7-26(23-27)31-13-12-29-25-42-40(45-50(29)31)43-28-11-15-34(41-24-28)48-20-18-47(19-21-48)17-3-2-4-22-57-33-10-6-9-30-36(33)39(54)49(38(30)53)32-14-16-35(51)44-37(32)52/h5-13,15,23-25,32,46H,2-4,14,16-22H2,1H3,(H,43,45)(H,44,51,52)
InChIKeyLVDNKBJQTXKJTM-UHFFFAOYSA-N
MW806.91 g/mol
LogP3.68
Rot. Bonds14

About N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 177126603) has the molecular formula C40H42N10O7S and a molecular weight of 806.91 g/mol. Its IUPAC name is N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
PubChem CID177126603
Molecular FormulaC40H42N10O7S
Molecular Weight806.91 g/mol
Exact Mass806.30
IUPAC NameN-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCN(CCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)nn23)c1
InChIInChI=1S/C40H42N10O7S/c1-58(55,56)46-27-8-5-7-26(23-27)31-13-12-29-25-42-40(45-50(29)31)43-28-11-15-34(41-24-28)48-20-18-47(19-21-48)17-3-2-4-22-57-33-10-6-9-30-36(33)39(54)49(38(30)53)32-14-16-35(51)44-37(32)52/h5-13,15,23-25,32,46H,2-4,14,16-22H2,1H3,(H,43,45)(H,44,51,52)
InChIKeyLVDNKBJQTXKJTM-UHFFFAOYSA-N
XLogP3.68
TPSA200.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 177126596
4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168911874
tert-butyl 4-[[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 168911801
N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 177126578
N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 168911872
2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
CID 168911796
2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione
CID 168911822
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 177126603) is N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCN(CCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)nn23)c1.
What is the InChIKey of N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The InChIKey is LVDNKBJQTXKJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O7S/c1-58(55,56)46-27-8-5-7-26(23-27)31-13-12-29-25-42-40(45-50(29)31)43-28-11-15-34(41-24-28)48-20-18-47(19-21-48)17-3-2-4-22-57-33-10-6-9-30-36(33)39(54)49(38(30)53)32-14-16-35(51)44-37(32)52/h5-13,15,23-25,32,46H,2-4,14,16-22H2,1H3,(H,43,45)(H,44,51,52).
What are the key properties of N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 806.91 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 177126603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).