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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H44N10O4 — CID 166545675

IUPAC5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12
InChIInChI=1S/C42H44N10O4/c1-24-5-4-6-25(2)36(24)46-37-33-21-43-42(47-38(33)49(3)48-37)44-29-8-7-27-15-16-50(23-28(27)19-29)22-26-13-17-51(18-14-26)30-9-10-31-32(20-30)41(56)52(40(31)55)34-11-12-35(53)45-39(34)54/h4-10,19-21,26,34H,11-18,22-23H2,1-3H3,(H,46,48)(H,43,44,47)(H,45,53,54)
InChIKeyWIAKHDZSMZDZQL-UHFFFAOYSA-N
MW752.88 g/mol
LogP5.14
Rot. Bonds8

About 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166545675) has the molecular formula C42H44N10O4 and a molecular weight of 752.88 g/mol. Its IUPAC name is 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166545675
Molecular FormulaC42H44N10O4
Molecular Weight752.88 g/mol
Exact Mass752.35
IUPAC Name5-[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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12
InChIInChI=1S/C42H44N10O4/c1-24-5-4-6-25(2)36(24)46-37-33-21-43-42(47-38(33)49(3)48-37)44-29-8-7-27-15-16-50(23-28(27)19-29)22-26-13-17-51(18-14-26)30-9-10-31-32(20-30)41(56)52(40(31)55)34-11-12-35(53)45-39(34)54/h4-10,19-21,26,34H,11-18,22-23H2,1-3H3,(H,46,48)(H,43,44,47)(H,45,53,54)
InChIKeyWIAKHDZSMZDZQL-UHFFFAOYSA-N
XLogP5.14
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166545675) is 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12.
What is the InChIKey of 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WIAKHDZSMZDZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O4/c1-24-5-4-6-25(2)36(24)46-37-33-21-43-42(47-38(33)49(3)48-37)44-29-8-7-27-15-16-50(23-28(27)19-29)22-26-13-17-51(18-14-26)30-9-10-31-32(20-30)41(56)52(40(31)55)34-11-12-35(53)45-39(34)54/h4-10,19-21,26,34H,11-18,22-23H2,1-3H3,(H,46,48)(H,43,44,47)(H,45,53,54).
What are the key properties of 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 752.88 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166545675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).