5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C35H43BrF3N8O5P — CID 155233855

IUPAC5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H42BrN8O3P.C2HF3O2/c1-5-22-19-27(29(44-2)20-28(22)42-14-9-23(10-15-42)41-13-6-17-45-18-16-41)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(36-12-11-35-25)31(26)46(3,4)43;3-2(4,5)1(6)7/h7-8,11-12,19-21,23H,5-6,9-10,13-18H2,1-4H3,(H2,37,38,39,40);(H,6,7)
InChIKeyCTNWMRQDGLAGND-UHFFFAOYSA-N
MW823.65 g/mol
LogP6.81
Rot. Bonds9

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 155233855) has the molecular formula C35H43BrF3N8O5P and a molecular weight of 823.65 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID155233855
Molecular FormulaC35H43BrF3N8O5P
Molecular Weight823.65 g/mol
Exact Mass822.22
IUPAC Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H42BrN8O3P.C2HF3O2/c1-5-22-19-27(29(44-2)20-28(22)42-14-9-23(10-15-42)41-13-6-17-45-18-16-41)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(36-12-11-35-25)31(26)46(3,4)43;3-2(4,5)1(6)7/h7-8,11-12,19-21,23H,5-6,9-10,13-18H2,1-4H3,(H2,37,38,39,40);(H,6,7)
InChIKeyCTNWMRQDGLAGND-UHFFFAOYSA-N
XLogP6.81
TPSA154.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.65
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid
CID 175147475
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155426826
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethenyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240181
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240373
N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871089
2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155743427
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155427084
5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 165395030
5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155743425
3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione
CID 169029258
3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid
CID 175146466
3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
CID 166947236

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 155233855) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCOCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CTNWMRQDGLAGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN8O3P.C2HF3O2/c1-5-22-19-27(29(44-2)20-28(22)42-14-9-23(10-15-42)41-13-6-17-45-18-16-41)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(36-12-11-35-25)31(26)46(3,4)43;3-2(4,5)1(6)7/h7-8,11-12,19-21,23H,5-6,9-10,13-18H2,1-4H3,(H2,37,38,39,40);(H,6,7).
What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 823.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155233855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).