(3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C52H62F3N10O5P — CID 166947330

About (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 166947330) has the molecular formula C52H62F3N10O5P and a molecular weight of 995.10 g/mol. Its IUPAC name is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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: 166947330
• Molecular Formula: C52H62F3N10O5P
• Molecular Weight: 995.10 g/mol
• Exact Mass: 994.46
• IUPAC Name: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)cc4OC)ncc3C)cc(F)c2n1
• InChI: InChI=1S/C52H62F3N10O5P/c1-7-31-23-41(59-52-56-28-30(3)49(61-52)58-42-26-40(55)47-37(48(42)71(5,6)69)10-9-33(8-2)57-47)44(70-4)27-43(31)63-17-14-34(15-18-63)62-19-21-64(22-20-62)51(68)32-13-16-65(29-32)35-24-38(53)46(39(54)25-35)36-11-12-45(66)60-50(36)67/h9-10,23-28,32,34,36H,7-8,11-22,29H2,1-6H3,(H,60,66,67)(H2,56,58,59,61)/t32-,36-/m1/s1
• InChIKey: BTTHUSXMQOTRER-BNHMMOKISA-N
• XLogP: 7.78
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.10
LogP ≤ 5	7.78
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 (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947330) is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)cc4OC)ncc3C)cc(F)c2n1.

What is the InChIKey of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 BTTHUSXMQOTRER-BNHMMOKISA-N. The full InChI is InChI=1S/C52H62F3N10O5P/c1-7-31-23-41(59-52-56-28-30(3)49(61-52)58-42-26-40(55)47-37(48(42)71(5,6)69)10-9-33(8-2)57-47)44(70-4)27-43(31)63-17-14-34(15-18-63)62-19-21-64(22-20-62)51(68)32-13-16-65(29-32)35-24-38(53)46(39(54)25-35)36-11-12-45(66)60-50(36)67/h9-10,23-28,32,34,36H,7-8,11-22,29H2,1-6H3,(H,60,66,67)(H2,56,58,59,61)/t32-,36-/m1/s1.

What are the key properties of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 995.10 g/mol, XLogP of 7.78, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]-5-methylpyrimidin-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 166947330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).