N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide

C42H28F2N8O6 — CID 163436183

IUPACN-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cnc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Nc7ncc(N)cn7)cc6C5=O)cc4C)c(C(F)F)c2)C3=O)nc1
InChIInChI=1S/C42H28F2N8O6/c1-20-16-46-35(47-17-20)15-34(53)22-3-7-29-32(12-22)40(57)52(39(29)56)26-6-10-28(31(14-26)36(43)44)27-9-5-25(11-21(27)2)51-38(55)30-8-4-23(13-33(30)41(51)58)37(54)50-42-48-18-24(45)19-49-42/h3-14,16-19,36H,15,45H2,1-2H3,(H,48,49,50,54)
InChIKeyBPSRYMKWYLBNFN-UHFFFAOYSA-N
MW778.73 g/mol
LogP6.35
Rot. Bonds9

About N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide

N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 163436183) has the molecular formula C42H28F2N8O6 and a molecular weight of 778.73 g/mol. Its IUPAC name is N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID163436183
Molecular FormulaC42H28F2N8O6
Molecular Weight778.73 g/mol
Exact Mass778.21
IUPAC NameN-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cnc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Nc7ncc(N)cn7)cc6C5=O)cc4C)c(C(F)F)c2)C3=O)nc1
InChIInChI=1S/C42H28F2N8O6/c1-20-16-46-35(47-17-20)15-34(53)22-3-7-29-32(12-22)40(57)52(39(29)56)26-6-10-28(31(14-26)36(43)44)27-9-5-25(11-21(27)2)51-38(55)30-8-4-23(13-33(30)41(51)58)37(54)50-42-48-18-24(45)19-49-42/h3-14,16-19,36H,15,45H2,1-2H3,(H,48,49,50,54)
InChIKeyBPSRYMKWYLBNFN-UHFFFAOYSA-N
XLogP6.35
TPSA198.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
Aminopyrimidine amide, 29
CID 24823738
4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 44629658
2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 44629659
N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644806
(E)-N-(4-Methyl-3-(2-(6-(pyrid-4-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44221515
(E)-N-(4-Methyl-3-(2-(6-(pyrid-3-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44222110

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide (CID 163436183) is N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1cnc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Nc7ncc(N)cn7)cc6C5=O)cc4C)c(C(F)F)c2)C3=O)nc1.
What is the InChIKey of N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BPSRYMKWYLBNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F2N8O6/c1-20-16-46-35(47-17-20)15-34(53)22-3-7-29-32(12-22)40(57)52(39(29)56)26-6-10-28(31(14-26)36(43)44)27-9-5-25(11-21(27)2)51-38(55)30-8-4-23(13-33(30)41(51)58)37(54)50-42-48-18-24(45)19-49-42/h3-14,16-19,36H,15,45H2,1-2H3,(H,48,49,50,54).
What are the key properties of N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 778.73 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopyrimidin-2-yl)-2-[4-[2-(difluoromethyl)-4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 163436183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).