3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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

C53H61BrF2N11O6P — CID 171446484

About 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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 171446484) has the molecular formula C53H61BrF2N11O6P and a molecular weight of 1097.02 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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: 171446484
• Molecular Formula: C53H61BrF2N11O6P
• Molecular Weight: 1097.02 g/mol
• Exact Mass: 1095.37
• IUPAC Name: 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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(Nc3ccc4c(=O)n(C5CC5)ncc4c3P3(=O)CCCC3)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/C53H61BrF2N11O6P/c1-3-31-24-43(60-53-57-29-39(54)49(62-53)59-42-10-8-36-38(48(42)74(72)22-4-5-23-74)28-58-67(52(36)71)34-6-7-34)45(73-2)27-44(31)64-16-13-33(14-17-64)63-18-20-65(21-19-63)51(70)32-12-15-66(30-32)35-25-40(55)47(41(56)26-35)37-9-11-46(68)61-50(37)69/h8,10,24-29,32-34,37H,3-7,9,11-23,30H2,1-2H3,(H,61,68,69)(H2,57,59,60,62)/t32-,37?/m1/s1
• InChIKey: DTTMQSNGRINYNF-ZIQZBVCVSA-N
• XLogP: 7.56
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.02
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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 171446484) is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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(Nc3ccc4c(=O)n(C5CC5)ncc4c3P3(=O)CCCC3)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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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 DTTMQSNGRINYNF-ZIQZBVCVSA-N. The full InChI is InChI=1S/C53H61BrF2N11O6P/c1-3-31-24-43(60-53-57-29-39(54)49(62-53)59-42-10-8-36-38(48(42)74(72)22-4-5-23-74)28-58-67(52(36)71)34-6-7-34)45(73-2)27-44(31)64-16-13-33(14-17-64)63-18-20-65(21-19-63)51(70)32-12-15-66(30-32)35-25-40(55)47(41(56)26-35)37-9-11-46(68)61-50(37)69/h8,10,24-29,32-34,37H,3-7,9,11-23,30H2,1-2H3,(H,61,68,69)(H2,57,59,60,62)/t32-,37?/m1/s1.

What are the key properties of 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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 1097.02 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-cyclopropyl-1-oxo-5-(1-oxo-1λ5-phospholan-1-yl)phthalazin-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 171446484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).