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

C43H48N10O4 — CID 174236453

IUPAC5-[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
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC(=O)N3CCC(Oc5ccc6c(c5)CN(C5CCCNC5=O)C6=O)CC3)CC4)ncc12
InChIInChI=1S/C43H48N10O4/c1-26-6-4-7-27(2)38(26)47-39-35-22-45-43(48-40(35)50(3)49-39)46-31-10-9-28-13-17-51(23-29(28)20-31)25-37(54)52-18-14-32(15-19-52)57-33-11-12-34-30(21-33)24-53(42(34)56)36-8-5-16-44-41(36)55/h4,6-7,9-12,20-22,32,36H,5,8,13-19,23-25H2,1-3H3,(H,44,55)(H,47,49)(H,45,46,48)
InChIKeyKUCIBSRTMQSBLE-UHFFFAOYSA-N
MW768.92 g/mol
LogP5.13
Rot. Bonds9

About 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

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 (PubChem CID 174236453) has the molecular formula C43H48N10O4 and a molecular weight of 768.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID174236453
Molecular FormulaC43H48N10O4
Molecular Weight768.92 g/mol
Exact Mass768.39
IUPAC Name5-[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
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC(=O)N3CCC(Oc5ccc6c(c5)CN(C5CCCNC5=O)C6=O)CC3)CC4)ncc12
InChIInChI=1S/C43H48N10O4/c1-26-6-4-7-27(2)38(26)47-39-35-22-45-43(48-40(35)50(3)49-39)46-31-10-9-28-13-17-51(23-29(28)20-31)25-37(54)52-18-14-32(15-19-52)57-33-11-12-34-30(21-33)24-53(42(34)56)36-8-5-16-44-41(36)55/h4,6-7,9-12,20-22,32,36H,5,8,13-19,23-25H2,1-3H3,(H,44,55)(H,47,49)(H,45,46,48)
InChIKeyKUCIBSRTMQSBLE-UHFFFAOYSA-N
XLogP5.13
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
3-[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]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 174230363
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
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
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
4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol
CID 166545677
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
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
[3-[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]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate
CID 166491743
1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 162006372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC(=O)N3CCC(Oc5ccc6c(c5)CN(C5CCCNC5=O)C6=O)CC3)CC4)ncc12.
What is the InChIKey of 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?
The InChIKey is KUCIBSRTMQSBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N10O4/c1-26-6-4-7-27(2)38(26)47-39-35-22-45-43(48-40(35)50(3)49-39)46-31-10-9-28-13-17-51(23-29(28)20-31)25-37(54)52-18-14-32(15-19-52)57-33-11-12-34-30(21-33)24-53(42(34)56)36-8-5-16-44-41(36)55/h4,6-7,9-12,20-22,32,36H,5,8,13-19,23-25H2,1-3H3,(H,44,55)(H,47,49)(H,45,46,48).
What are the key properties of 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?
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 has a molecular weight of 768.92 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174236453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).