3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C51H58BrF2N10O5P — CID 171446628

About 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171446628) has the molecular formula C51H58BrF2N10O5P and a molecular weight of 1039.96 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171446628
• Molecular Formula: C51H58BrF2N10O5P
• Molecular Weight: 1039.96 g/mol
• Exact Mass: 1038.35
• IUPAC Name: 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P3(=O)CCC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
• InChI: InChI=1S/C51H58BrF2N10O5P/c1-4-31-24-42(58-51-55-28-37(52)48(60-51)57-41-10-9-40-35(7-6-30(2)56-40)47(41)70(68)22-5-23-70)44(69-3)27-43(31)62-16-13-33(14-17-62)61-18-20-63(21-19-61)50(67)32-12-15-64(29-32)34-25-38(53)46(39(54)26-34)36-8-11-45(65)59-49(36)66/h6-7,9-10,24-28,32-33,36H,4-5,8,11-23,29H2,1-3H3,(H,59,65,66)(H2,55,57,58,60)/t32-,36?/m1/s1
• InChIKey: YGPWKKGDKHLOLB-NQUIPPIDSA-N
• XLogP: 7.98
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.96
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
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-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171446628) is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P3(=O)CCC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1.

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

The InChIKey is YGPWKKGDKHLOLB-NQUIPPIDSA-N. The full InChI is InChI=1S/C51H58BrF2N10O5P/c1-4-31-24-42(58-51-55-28-37(52)48(60-51)57-41-10-9-40-35(7-6-30(2)56-40)47(41)70(68)22-5-23-70)44(69-3)27-43(31)62-16-13-33(14-17-62)61-18-20-63(21-19-61)50(67)32-12-15-64(29-32)34-25-38(53)46(39(54)26-34)36-8-11-45(65)59-49(36)66/h6-7,9-10,24-28,32-33,36H,4-5,8,11-23,29H2,1-3H3,(H,59,65,66)(H2,55,57,58,60)/t32-,36?/m1/s1.

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

3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1039.96 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phosphetan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171446628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).