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

C44H58N10O5 — CID 146396679

IUPAC2-[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
SMILESCC[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C44H58N10O5/c1-4-32(28-55)47-38-23-39(54-42(49-38)35(25-46-54)29(2)3)45-24-30-12-14-33(15-13-30)48-41(57)27-52-21-19-51(20-22-52)18-7-5-6-9-31-10-8-11-34-36(31)26-53(44(34)59)37-16-17-40(56)50-43(37)58/h8,10-15,23,25,29,32,37,45,55H,4-7,9,16-22,24,26-28H2,1-3H3,(H,47,49)(H,48,57)(H,50,56,58)/t32-,37?/m1/s1
InChIKeyLNIBWBVWLSIFHT-ZIQZBVCVSA-N
MW807.01 g/mol
LogP4.38
Rot. Bonds18

About 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

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 (PubChem CID 146396679) has the molecular formula C44H58N10O5 and a molecular weight of 807.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146396679
Molecular FormulaC44H58N10O5
Molecular Weight807.01 g/mol
Exact Mass806.46
IUPAC Name2-[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
SMILESCC[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C44H58N10O5/c1-4-32(28-55)47-38-23-39(54-42(49-38)35(25-46-54)29(2)3)45-24-30-12-14-33(15-13-30)48-41(57)27-52-21-19-51(20-22-52)18-7-5-6-9-31-10-8-11-34-36(31)26-53(44(34)59)37-16-17-40(56)50-43(37)58/h8,10-15,23,25,29,32,37,45,55H,4-7,9,16-22,24,26-28H2,1-3H3,(H,47,49)(H,48,57)(H,50,56,58)/t32-,37?/m1/s1
InChIKeyLNIBWBVWLSIFHT-ZIQZBVCVSA-N
XLogP4.38
TPSA176.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea
CID 178077434
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
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
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
(2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide
CID 162769907
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162769858
3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 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?
The InChIKey is LNIBWBVWLSIFHT-ZIQZBVCVSA-N. The full InChI is InChI=1S/C44H58N10O5/c1-4-32(28-55)47-38-23-39(54-42(49-38)35(25-46-54)29(2)3)45-24-30-12-14-33(15-13-30)48-41(57)27-52-21-19-51(20-22-52)18-7-5-6-9-31-10-8-11-34-36(31)26-53(44(34)59)37-16-17-40(56)50-43(37)58/h8,10-15,23,25,29,32,37,45,55H,4-7,9,16-22,24,26-28H2,1-3H3,(H,47,49)(H,48,57)(H,50,56,58)/t32-,37?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 807.01 g/mol, XLogP of 4.38, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146396679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).