(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C52H62BrF2N10O5P — CID 163646245

IUPAC(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
SMILESCCOc1cc(N2CCC(N3CCN(C(=O)[C@H]4CN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4(C)C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P(C)(C)=O)n1
InChIInChI=1S/C52H62BrF2N10O5P/c1-8-70-44-26-43(30(2)23-42(44)59-51-56-27-37(53)48(61-51)58-41-13-12-40-34(10-9-31(3)57-40)47(41)71(6,7)69)63-17-15-32(16-18-63)62-19-21-64(22-20-62)50(68)36-28-65(29-52(36,4)5)33-24-38(54)46(39(55)25-33)35-11-14-45(66)60-49(35)67/h9-10,12-13,23-27,32,35-36H,8,11,14-22,28-29H2,1-7H3,(H,60,66,67)(H2,56,58,59,61)/t35-,36-/m1/s1
InChIKeyIILJGEVRZFNCIT-LQFQNGICSA-N
MW1056.01 g/mol
LogP8.61
Rot. Bonds12

About (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 163646245) has the molecular formula C52H62BrF2N10O5P and a molecular weight of 1056.01 g/mol. Its IUPAC name is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
PubChem CID163646245
Molecular FormulaC52H62BrF2N10O5P
Molecular Weight1056.01 g/mol
Exact Mass1054.38
IUPAC Name(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
SMILESCCOc1cc(N2CCC(N3CCN(C(=O)[C@H]4CN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4(C)C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P(C)(C)=O)n1
InChIInChI=1S/C52H62BrF2N10O5P/c1-8-70-44-26-43(30(2)23-42(44)59-51-56-27-37(53)48(61-51)58-41-13-12-40-34(10-9-31(3)57-40)47(41)71(6,7)69)63-17-15-32(16-18-63)62-19-21-64(22-20-62)50(68)36-28-65(29-52(36,4)5)33-24-38(54)46(39(55)25-33)35-11-14-45(66)60-49(35)67/h9-10,12-13,23-27,32,35-36H,8,11,14-22,28-29H2,1-7H3,(H,60,66,67)(H2,56,58,59,61)/t35-,36-/m1/s1
InChIKeyIILJGEVRZFNCIT-LQFQNGICSA-N
XLogP8.61
TPSA165.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.01
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 163646245) is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(C(=O)[C@H]4CN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4(C)C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P(C)(C)=O)n1.
What is the InChIKey of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The InChIKey is IILJGEVRZFNCIT-LQFQNGICSA-N. The full InChI is InChI=1S/C52H62BrF2N10O5P/c1-8-70-44-26-43(30(2)23-42(44)59-51-56-27-37(53)48(61-51)58-41-13-12-40-34(10-9-31(3)57-40)47(41)71(6,7)69)63-17-15-32(16-18-63)62-19-21-64(22-20-62)50(68)36-28-65(29-52(36,4)5)33-24-38(54)46(39(55)25-33)35-11-14-45(66)60-49(35)67/h9-10,12-13,23-27,32,35-36H,8,11,14-22,28-29H2,1-7H3,(H,60,66,67)(H2,56,58,59,61)/t35-,36-/m1/s1.
What are the key properties of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1056.01 g/mol, XLogP of 8.61, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 163646245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).