N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide

C39H40N10O4 — CID 177070476

IUPACN'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide
SMILESCNc1nc(Nc2ccc3c(c2)CN(C2CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C2)CC3)ncc1/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C39H40N10O4/c1-21-5-4-6-22(2)33(21)45-34(40)30-17-42-39(46-35(30)41-3)43-25-8-7-23-13-14-47(18-24(23)15-25)27-19-48(20-27)26-9-10-28-29(16-26)38(53)49(37(28)52)31-11-12-32(50)44-36(31)51/h4-10,15-17,27,31H,11-14,18-20H2,1-3H3,(H2,40,45)(H,44,50,51)(H2,41,42,43,46)
InChIKeyVSSDBGPHCHKOBL-UHFFFAOYSA-N
MW712.82 g/mol
LogP3.56
Rot. Bonds8

About N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide

N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide (PubChem CID 177070476) has the molecular formula C39H40N10O4 and a molecular weight of 712.82 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide
PubChem CID177070476
Molecular FormulaC39H40N10O4
Molecular Weight712.82 g/mol
Exact Mass712.32
IUPAC NameN'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide
SMILESCNc1nc(Nc2ccc3c(c2)CN(C2CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C2)CC3)ncc1/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C39H40N10O4/c1-21-5-4-6-22(2)33(21)45-34(40)30-17-42-39(46-35(30)41-3)43-25-8-7-23-13-14-47(18-24(23)15-25)27-19-48(20-27)26-9-10-28-29(16-26)38(53)49(37(28)52)31-11-12-32(50)44-36(31)51/h4-10,15-17,27,31H,11-14,18-20H2,1-3H3,(H2,40,45)(H,44,50,51)(H2,41,42,43,46)
InChIKeyVSSDBGPHCHKOBL-UHFFFAOYSA-N
XLogP3.56
TPSA178.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide with MolForge

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Related Compounds

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-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
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166143316
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
3-[[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 146559013
5-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171717484
5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156709713
5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 166452852
5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545987
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

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide?
The IUPAC name of N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide (CID 177070476) is N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide?
The canonical SMILES for N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide is CNc1nc(Nc2ccc3c(c2)CN(C2CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C2)CC3)ncc1/C(N)=N/c1c(C)cccc1C.
What is the InChIKey of N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide?
The InChIKey is VSSDBGPHCHKOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O4/c1-21-5-4-6-22(2)33(21)45-34(40)30-17-42-39(46-35(30)41-3)43-25-8-7-23-13-14-47(18-24(23)15-25)27-19-48(20-27)26-9-10-28-29(16-26)38(53)49(37(28)52)31-11-12-32(50)44-36(31)51/h4-10,15-17,27,31H,11-14,18-20H2,1-3H3,(H2,40,45)(H,44,50,51)(H2,41,42,43,46).
What are the key properties of N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide?
N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide has a molecular weight of 712.82 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-2-[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-4-(methylamino)pyrimidine-5-carboximidamide is sourced from PubChem (CID 177070476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).