3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

C50H54BrFN11O7P — CID 175479684

About 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 175479684) has the molecular formula C50H54BrFN11O7P and a molecular weight of 1050.93 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 175479684
• Molecular Formula: C50H54BrFN11O7P
• Molecular Weight: 1050.93 g/mol
• Exact Mass: 1049.31
• IUPAC Name: 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COP(=O)(OC)c1c(Nc2nc(Nc3cc(-c4cnn(C)c4)c(N4CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c4c3OCC4)ncc2Br)ccc2ccccc12
• InChI: InChI=1S/C50H54BrFN11O7P/c1-60-28-32(26-54-60)37-25-42(57-50-53-27-38(51)48(59-50)56-40-11-8-30-6-4-5-7-35(30)47(40)71(67,68-2)69-3)46-36(16-23-70-46)45(37)63-21-19-62(20-22-63)44(65)29-61-17-14-31(15-18-61)34-10-9-33(24-39(34)52)55-41-12-13-43(64)58-49(41)66/h4-11,24-28,31,41,55H,12-23,29H2,1-3H3,(H,58,64,66)(H2,53,56,57,59)
• InChIKey: WDRPYZIIBIVJQX-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 197.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.93
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 175479684) is 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is COP(=O)(OC)c1c(Nc2nc(Nc3cc(-c4cnn(C)c4)c(N4CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c4c3OCC4)ncc2Br)ccc2ccccc12.

What is the InChIKey of 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is WDRPYZIIBIVJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54BrFN11O7P/c1-60-28-32(26-54-60)37-25-42(57-50-53-27-38(51)48(59-50)56-40-11-8-30-6-4-5-7-35(30)47(40)71(67,68-2)69-3)46-36(16-23-70-46)45(37)63-21-19-62(20-22-63)44(65)29-61-17-14-31(15-18-61)34-10-9-33(24-39(34)52)55-41-12-13-43(64)58-49(41)66/h4-11,24-28,31,41,55H,12-23,29H2,1-3H3,(H,58,64,66)(H2,53,56,57,59).

What are the key properties of 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 1050.93 g/mol, XLogP of 7.21, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[7-[[5-bromo-4-[(1-dimethoxyphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-4-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 175479684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).