3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

C48H52N10O9 — CID 139465985

IUPAC3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cc(-c2nn(C3CCN(CCCCOCCCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C48H52N10O9/c49-38(59)17-14-30-27-31(13-16-37(30)67-33-9-2-1-3-10-33)43-42-44(50)51-29-52-45(42)58(55-43)32-19-22-56(23-20-32)21-4-5-24-65-25-6-7-26-66-28-40(61)53-35-12-8-11-34-41(35)48(64)57(47(34)63)36-15-18-39(60)54-46(36)62/h1-3,8-14,16-17,27,29,32,36H,4-7,15,18-26,28H2,(H2,49,59)(H,53,61)(H2,50,51,52)(H,54,60,62)
InChIKeyWVQZZLNMOAXXRT-UHFFFAOYSA-N
MW913.00 g/mol
LogP4.64
Rot. Bonds20

About 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (PubChem CID 139465985) has the molecular formula C48H52N10O9 and a molecular weight of 913.00 g/mol. Its IUPAC name is 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
PubChem CID139465985
Molecular FormulaC48H52N10O9
Molecular Weight913.00 g/mol
Exact Mass912.39
IUPAC Name3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cc(-c2nn(C3CCN(CCCCOCCCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C48H52N10O9/c49-38(59)17-14-30-27-31(13-16-37(30)67-33-9-2-1-3-10-33)43-42-44(50)51-29-52-45(42)58(55-43)32-19-22-56(23-20-32)21-4-5-24-65-25-6-7-26-66-28-40(61)53-35-12-8-11-34-41(35)48(64)57(47(34)63)36-15-18-39(60)54-46(36)62/h1-3,8-14,16-17,27,29,32,36H,4-7,15,18-26,28H2,(H2,49,59)(H,53,61)(H2,50,51,52)(H,54,60,62)
InChIKeyWVQZZLNMOAXXRT-UHFFFAOYSA-N
XLogP4.64
TPSA256.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.00
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?
The IUPAC name of 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (CID 139465985) is 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.
What is the SMILES notation for 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?
The canonical SMILES for 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is NC(=O)C=Cc1cc(-c2nn(C3CCN(CCCCOCCCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?
The InChIKey is WVQZZLNMOAXXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N10O9/c49-38(59)17-14-30-27-31(13-16-37(30)67-33-9-2-1-3-10-33)43-42-44(50)51-29-52-45(42)58(55-43)32-19-22-56(23-20-32)21-4-5-24-65-25-6-7-26-66-28-40(61)53-35-12-8-11-34-41(35)48(64)57(47(34)63)36-15-18-39(60)54-46(36)62/h1-3,8-14,16-17,27,29,32,36H,4-7,15,18-26,28H2,(H2,49,59)(H,53,61)(H2,50,51,52)(H,54,60,62).
What are the key properties of 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?
3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide has a molecular weight of 913.00 g/mol, XLogP of 4.64, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-amino-1-[1-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]butoxy]butyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139465985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).