3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C51H60BrN10O6P — CID 171446642

About 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 171446642) has the molecular formula C51H60BrN10O6P and a molecular weight of 1019.98 g/mol. Its IUPAC name is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 171446642
• Molecular Formula: C51H60BrN10O6P
• Molecular Weight: 1019.98 g/mol
• Exact Mass: 1018.36
• IUPAC Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4ccc5c(c4)oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P2(=O)CCCC2)n1
• InChI: InChI=1S/C51H60BrN10O6P/c1-4-34-9-10-36-38(54-34)11-12-39(47(36)69(66)26-6-7-27-69)55-48-37(52)31-53-50(58-48)56-40-28-32(3)43(30-44(40)67-5-2)61-20-17-35(18-21-61)60-24-22-59(23-25-60)19-16-33-8-13-41-45(29-33)68-51(65)62(41)42-14-15-46(63)57-49(42)64/h8-13,28-31,35,42H,4-7,14-27H2,1-3H3,(H,57,63,64)(H2,53,55,56,58)
• InChIKey: HEIKLLMVERHGOJ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.98
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 171446642) is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4ccc5c(c4)oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P2(=O)CCCC2)n1.

What is the InChIKey of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is HEIKLLMVERHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60BrN10O6P/c1-4-34-9-10-36-38(54-34)11-12-39(47(36)69(66)26-6-7-27-69)55-48-37(52)31-53-50(58-48)56-40-28-32(3)43(30-44(40)67-5-2)61-20-17-35(18-21-61)60-24-22-59(23-25-60)19-16-33-8-13-41-45(29-33)68-51(65)62(41)42-14-15-46(63)57-49(42)64/h8-13,28-31,35,42H,4-7,14-27H2,1-3H3,(H,57,63,64)(H2,53,55,56,58).

What are the key properties of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1019.98 g/mol, XLogP of 8.04, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).