3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione

C51H56BrN12O4P — CID 175479699

About 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione (PubChem CID 175479699) has the molecular formula C51H56BrN12O4P and a molecular weight of 1011.97 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175479699
• Molecular Formula: C51H56BrN12O4P
• Molecular Weight: 1011.97 g/mol
• Exact Mass: 1010.35
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCC(c4cccc5c4c(C)nn5C4CCC(=O)NC4=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1
• InChI: InChI=1S/C51H56BrN12O4P/c1-31-47-35(11-8-12-41(47)64(59-31)42-15-16-45(65)57-50(42)67)33-17-19-61(20-18-33)30-46(66)63-23-21-62(22-24-63)43-26-44(68-3)40(25-37(43)34-27-54-60(2)29-34)56-51-53-28-38(52)49(58-51)55-39-14-13-32-9-6-7-10-36(32)48(39)69(4)5/h6-14,25-29,33,42H,15-24,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58)
• InChIKey: RUUOCJKWOMBJDU-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 167.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.97
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione (CID 175479699) is 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4cccc5c4c(C)nn5C4CCC(=O)NC4=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The InChIKey is RUUOCJKWOMBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56BrN12O4P/c1-31-47-35(11-8-12-41(47)64(59-31)42-15-16-45(65)57-50(42)67)33-17-19-61(20-18-33)30-46(66)63-23-21-62(22-24-63)43-26-44(68-3)40(25-37(43)34-27-54-60(2)29-34)56-51-53-28-38(52)49(58-51)55-39-14-13-32-9-6-7-10-36(32)48(39)69(4)5/h6-14,25-29,33,42H,15-24,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58).

What are the key properties of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione has a molecular weight of 1011.97 g/mol, XLogP of 7.82, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).