3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

C56H66BrF2N10O5P — CID 171446614

About 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171446614) has the molecular formula C56H66BrF2N10O5P and a molecular weight of 1108.08 g/mol. Its IUPAC name is 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171446614
• Molecular Formula: C56H66BrF2N10O5P
• Molecular Weight: 1108.08 g/mol
• Exact Mass: 1106.41
• IUPAC Name: 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)C78CCC(Nc9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)(CC7)C8)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C56H66BrF2N10O5P/c1-4-34-28-45(63-54-60-32-40(57)51(65-54)62-44-12-11-43-38(9-8-35(5-2)61-43)50(44)75(73)26-6-7-27-75)47(74-3)31-46(34)68-20-14-37(15-21-68)67-22-24-69(25-23-67)53(72)55-16-18-56(33-55,19-17-55)66-36-29-41(58)49(42(59)30-36)39-10-13-48(70)64-52(39)71/h8-9,11-12,28-32,37,39,66H,4-7,10,13-27,33H2,1-3H3,(H,64,70,71)(H2,60,62,63,65)
• InChIKey: FPTXEXTYZDHHTN-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 174.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.08
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171446614) is 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)C78CCC(Nc9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)(CC7)C8)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is FPTXEXTYZDHHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66BrF2N10O5P/c1-4-34-28-45(63-54-60-32-40(57)51(65-54)62-44-12-11-43-38(9-8-35(5-2)61-43)50(44)75(73)26-6-7-27-75)47(74-3)31-46(34)68-20-14-37(15-21-68)67-22-24-69(25-23-67)53(72)55-16-18-56(33-55,19-17-55)66-36-29-41(58)49(42(59)30-36)39-10-13-48(70)64-52(39)71/h8-9,11-12,28-32,37,39,66H,4-7,10,13-27,33H2,1-3H3,(H,64,70,71)(H2,60,62,63,65).

What are the key properties of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1108.08 g/mol, XLogP of 9.92, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171446614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).