3-[5-[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 175479631

About 3-[5-[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-[5-[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 175479631) has the molecular formula C51H56BrN12O4P and a molecular weight of 1011.97 g/mol. Its IUPAC name is 3-[5-[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-[5-[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: 175479631
• Molecular Formula: C51H56BrN12O4P
• Molecular Weight: 1011.97 g/mol
• Exact Mass: 1010.35
• IUPAC Name: 3-[5-[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(c4ccc5c(c4)c(C)nn5C4CCC(=O)NC4=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1
• InChI: InChI=1S/C51H56BrN12O4P/c1-31-37-24-34(11-13-42(37)64(59-31)43-14-15-46(65)57-50(43)67)32-16-18-61(19-17-32)30-47(66)63-22-20-62(21-23-63)44-26-45(68-3)41(25-38(44)35-27-54-60(2)29-35)56-51-53-28-39(52)49(58-51)55-40-12-10-33-8-6-7-9-36(33)48(40)69(4)5/h6-13,24-29,32,43H,14-23,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58)
• InChIKey: CKDRNMCNWKUPGW-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-[5-[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-[5-[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 175479631) is 3-[5-[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-[5-[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-[5-[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(c4ccc5c(c4)c(C)nn5C4CCC(=O)NC4=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1.

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

What are the key properties of 3-[5-[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-[5-[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-[5-[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 175479631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).