2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide

C39H49N11O7 — CID 153403639

IUPAC2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide
SMILESCC(C)c1cnn2c(NCc3cnc(NC(=O)COCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C39H49N11O7/c1-24(2)29-21-43-50-34(29)46-39(57-27-11-13-48(3)14-12-27)47-38(50)42-20-25-18-40-37(41-19-25)45-33(52)23-56-17-16-55-15-5-7-26-6-4-8-28-30(26)22-49(36(28)54)31-9-10-32(51)44-35(31)53/h4,6,8,18-19,21,24,27,31H,5,7,9-17,20,22-23H2,1-3H3,(H,42,46,47)(H,44,51,53)(H,40,41,45,52)
InChIKeyOOTIUBHHZCEQCU-UHFFFAOYSA-N
MW783.89 g/mol
LogP2.49
Rot. Bonds17

About 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide

2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide (PubChem CID 153403639) has the molecular formula C39H49N11O7 and a molecular weight of 783.89 g/mol. Its IUPAC name is 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide
PubChem CID153403639
Molecular FormulaC39H49N11O7
Molecular Weight783.89 g/mol
Exact Mass783.38
IUPAC Name2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide
SMILESCC(C)c1cnn2c(NCc3cnc(NC(=O)COCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C39H49N11O7/c1-24(2)29-21-43-50-34(29)46-39(57-27-11-13-48(3)14-12-27)47-38(50)42-20-25-18-40-37(41-19-25)45-33(52)23-56-17-16-55-15-5-7-26-6-4-8-28-30(26)22-49(36(28)54)31-9-10-32(51)44-35(31)53/h4,6,8,18-19,21,24,27,31H,5,7,9-17,20,22-23H2,1-3H3,(H,42,46,47)(H,44,51,53)(H,40,41,45,52)
InChIKeyOOTIUBHHZCEQCU-UHFFFAOYSA-N
XLogP2.49
TPSA207.40 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.89
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide with MolForge

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Related Compounds

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pentanamide
CID 146396735
4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146396587
2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[5-[[(2R)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 146396679
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
CID 175013584
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
2-[2-(2-aminoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 121395621
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156736004

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide (CID 153403639) is 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide is CC(C)c1cnn2c(NCc3cnc(NC(=O)COCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide?
The InChIKey is OOTIUBHHZCEQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N11O7/c1-24(2)29-21-43-50-34(29)46-39(57-27-11-13-48(3)14-12-27)47-38(50)42-20-25-18-40-37(41-19-25)45-33(52)23-56-17-16-55-15-5-7-26-6-4-8-28-30(26)22-49(36(28)54)31-9-10-32(51)44-35(31)53/h4,6,8,18-19,21,24,27,31H,5,7,9-17,20,22-23H2,1-3H3,(H,42,46,47)(H,44,51,53)(H,40,41,45,52).
What are the key properties of 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide?
2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide has a molecular weight of 783.89 g/mol, XLogP of 2.49, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 153403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).