7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C38H38N10O4 — CID 166545655

IUPAC7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)NCc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)ncc12
InChIInChI=1S/C38H38N10O4/c1-21-5-4-6-22(2)32(21)43-33-29-18-39-37(44-34(29)46(3)45-33)41-27-9-8-24-13-14-47(19-25(24)16-27)38(52)40-17-23-7-10-28-26(15-23)20-48(36(28)51)30-11-12-31(49)42-35(30)50/h4-10,15-16,18,30H,11-14,17,19-20H2,1-3H3,(H,40,52)(H,43,45)(H,39,41,44)(H,42,49,50)
InChIKeyRLCSSTWJUKCCNI-UHFFFAOYSA-N
MW698.79 g/mol
LogP4.50
Rot. Bonds7

About 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 166545655) has the molecular formula C38H38N10O4 and a molecular weight of 698.79 g/mol. Its IUPAC name is 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID166545655
Molecular FormulaC38H38N10O4
Molecular Weight698.79 g/mol
Exact Mass698.31
IUPAC Name7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)NCc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)ncc12
InChIInChI=1S/C38H38N10O4/c1-21-5-4-6-22(2)32(21)43-33-29-18-39-37(44-34(29)46(3)45-33)41-27-9-8-24-13-14-47(19-25(24)16-27)38(52)40-17-23-7-10-28-26(15-23)20-48(36(28)51)30-11-12-31(49)42-35(30)50/h4-10,15-16,18,30H,11-14,17,19-20H2,1-3H3,(H,40,52)(H,43,45)(H,39,41,44)(H,42,49,50)
InChIKeyRLCSSTWJUKCCNI-UHFFFAOYSA-N
XLogP4.50
TPSA166.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.79
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[2-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545740
5-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbothioyl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545736
4-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166546010
5-[1-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxy-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174236453
N-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide
CID 166545746
1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 135376995
N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 166545723
3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 166545733
3-[2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 166545831
5-[(3R)-3-[[3-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545702
5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174230226
5-[4-[[7-[[3-(2,6-dimethylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545762

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 166545655) is 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)NCc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)ncc12.
What is the InChIKey of 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RLCSSTWJUKCCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10O4/c1-21-5-4-6-22(2)32(21)43-33-29-18-39-37(44-34(29)46(3)45-33)41-27-9-8-24-13-14-47(19-25(24)16-27)38(52)40-17-23-7-10-28-26(15-23)20-48(36(28)51)30-11-12-31(49)42-35(30)50/h4-10,15-16,18,30H,11-14,17,19-20H2,1-3H3,(H,40,52)(H,43,45)(H,39,41,44)(H,42,49,50).
What are the key properties of 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 698.79 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 166545655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).