5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C36H45BrF3N8O4P — CID 162056319

IUPAC5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44BrN8O2P.C2HF3O2/c1-6-23-19-28(31(45-3)20-30(23)43-13-11-24(12-14-43)42-17-15-41(2)16-18-42)39-34-37-21-26(35)33(40-34)38-29-22-36-27-10-8-7-9-25(27)32(29)46(4,5)44;3-2(4,5)1(6)7/h7-10,19-22,24H,6,11-18H2,1-5H3,(H2,37,38,39,40);(H,6,7)
InChIKeyJSQXHPHJNUOXHP-UHFFFAOYSA-N
MW821.68 g/mol
LogP6.94
Rot. Bonds9

About 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 162056319) has the molecular formula C36H45BrF3N8O4P and a molecular weight of 821.68 g/mol. Its IUPAC name is 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID162056319
Molecular FormulaC36H45BrF3N8O4P
Molecular Weight821.68 g/mol
Exact Mass820.24
IUPAC Name5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44BrN8O2P.C2HF3O2/c1-6-23-19-28(31(45-3)20-30(23)43-13-11-24(12-14-43)42-17-15-41(2)16-18-42)39-34-37-21-26(35)33(40-34)38-29-22-36-27-10-8-7-9-25(27)32(29)46(4,5)44;3-2(4,5)1(6)7/h7-10,19-22,24H,6,11-18H2,1-5H3,(H2,37,38,39,40);(H,6,7)
InChIKeyJSQXHPHJNUOXHP-UHFFFAOYSA-N
XLogP6.94
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.68
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 162056319) is 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JSQXHPHJNUOXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44BrN8O2P.C2HF3O2/c1-6-23-19-28(31(45-3)20-30(23)43-13-11-24(12-14-43)42-17-15-41(2)16-18-42)39-34-37-21-26(35)33(40-34)38-29-22-36-27-10-8-7-9-25(27)32(29)46(4,5)44;3-2(4,5)1(6)7/h7-10,19-22,24H,6,11-18H2,1-5H3,(H2,37,38,39,40);(H,6,7).
What are the key properties of 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 821.68 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162056319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).