2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione

C34H27FN8O7 — CID 168871166

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione
SMILESCOc1cc(NCc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C34H27FN8O7/c1-41-16-21(18-5-3-4-6-26(18)41)23-9-10-36-34(38-23)39-25-13-28(43(48)49)24(14-29(25)50-2)37-15-17-11-19-20(12-22(17)35)33(47)42(32(19)46)27-7-8-30(44)40-31(27)45/h3-6,9-14,16,27,37H,7-8,15H2,1-2H3,(H,36,38,39)(H,40,44,45)
InChIKeyFVMYQNBVYVUOLX-UHFFFAOYSA-N
MW678.64 g/mol
LogP4.45
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione (PubChem CID 168871166) has the molecular formula C34H27FN8O7 and a molecular weight of 678.64 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione
PubChem CID168871166
Molecular FormulaC34H27FN8O7
Molecular Weight678.64 g/mol
Exact Mass678.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione
SMILESCOc1cc(NCc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C34H27FN8O7/c1-41-16-21(18-5-3-4-6-26(18)41)23-9-10-36-34(38-23)39-25-13-28(43(48)49)24(14-29(25)50-2)37-15-17-11-19-20(12-22(17)35)33(47)42(32(19)46)27-7-8-30(44)40-31(27)45/h3-6,9-14,16,27,37H,7-8,15H2,1-2H3,(H,36,38,39)(H,40,44,45)
InChIKeyFVMYQNBVYVUOLX-UHFFFAOYSA-N
XLogP4.45
TPSA190.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione (CID 168871166) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione is COc1cc(NCc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione?
The InChIKey is FVMYQNBVYVUOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN8O7/c1-41-16-21(18-5-3-4-6-26(18)41)23-9-10-36-34(38-23)39-25-13-28(43(48)49)24(14-29(25)50-2)37-15-17-11-19-20(12-22(17)35)33(47)42(32(19)46)27-7-8-30(44)40-31(27)45/h3-6,9-14,16,27,37H,7-8,15H2,1-2H3,(H,36,38,39)(H,40,44,45).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione has a molecular weight of 678.64 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 168871166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).