4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C40H37N9O6S — CID 166472592

IUPAC4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c([C@@H]3CCCN3C(=O)CCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C40H37N9O6S/c41-35-34-33(23-12-14-24(15-13-23)37(52)44-29-10-1-3-18-42-29)46-36(48(34)21-19-43-35)26-8-6-20-47(26)31(51)11-2-4-22-56-28-9-5-7-25-32(28)40(55)49(39(25)54)27-16-17-30(50)45-38(27)53/h1,3,5,7,9-10,12-15,18-19,21,26-27H,2,4,6,8,11,16-17,20,22H2,(H2,41,43)(H,42,44,52)(H,45,50,53)/t26-,27?/m0/s1
InChIKeyJKAPNRBTGLOOCC-QBHOUYDASA-N
MW771.86 g/mol
LogP4.65
Rot. Bonds11

About 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 166472592) has the molecular formula C40H37N9O6S and a molecular weight of 771.86 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID166472592
Molecular FormulaC40H37N9O6S
Molecular Weight771.86 g/mol
Exact Mass771.26
IUPAC Name4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c([C@@H]3CCCN3C(=O)CCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C40H37N9O6S/c41-35-34-33(23-12-14-24(15-13-23)37(52)44-29-10-1-3-18-42-29)46-36(48(34)21-19-43-35)26-8-6-20-47(26)31(51)11-2-4-22-56-28-9-5-7-25-32(28)40(55)49(39(25)54)27-16-17-30(50)45-38(27)53/h1,3,5,7,9-10,12-15,18-19,21,26-27H,2,4,6,8,11,16-17,20,22H2,(H2,41,43)(H,42,44,52)(H,45,50,53)/t26-,27?/m0/s1
InChIKeyJKAPNRBTGLOOCC-QBHOUYDASA-N
XLogP4.65
TPSA202.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472551
4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472584
4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472980
4-[8-amino-3-[(2S)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylmethyl]phenyl]methyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472960
4-[8-amino-3-[(2S)-1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]acetyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472602
4-[8-amino-3-[(2S)-1-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166472710
4-[8-amino-3-[(2S)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 166473030
4-[8-amino-3-[(2S)-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 155345729
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 159366533

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 166472592) is 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1nccn2c([C@@H]3CCCN3C(=O)CCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is JKAPNRBTGLOOCC-QBHOUYDASA-N. The full InChI is InChI=1S/C40H37N9O6S/c41-35-34-33(23-12-14-24(15-13-23)37(52)44-29-10-1-3-18-42-29)46-36(48(34)21-19-43-35)26-8-6-20-47(26)31(51)11-2-4-22-56-28-9-5-7-25-32(28)40(55)49(39(25)54)27-16-17-30(50)45-38(27)53/h1,3,5,7,9-10,12-15,18-19,21,26-27H,2,4,6,8,11,16-17,20,22H2,(H2,41,43)(H,42,44,52)(H,45,50,53)/t26-,27?/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 771.86 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166472592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).