5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C22H26BrClN7OP — CID 172622469

IUPAC5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ncc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1
InChIInChI=1S/C22H26BrClN7OP/c1-30-8-10-31(11-9-30)21-17(24)12-15(13-25-21)27-22-26-14-16(23)20(29-22)28-18-6-4-5-7-19(18)33(2,3)32/h4-7,12-14H,8-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyYPKLDITWQIOOSH-UHFFFAOYSA-N
MW550.83 g/mol
LogP4.77
Rot. Bonds6

About 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 172622469) has the molecular formula C22H26BrClN7OP and a molecular weight of 550.83 g/mol. Its IUPAC name is 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID172622469
Molecular FormulaC22H26BrClN7OP
Molecular Weight550.83 g/mol
Exact Mass549.08
IUPAC Name5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ncc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1
InChIInChI=1S/C22H26BrClN7OP/c1-30-8-10-31(11-9-30)21-17(24)12-15(13-25-21)27-22-26-14-16(23)20(29-22)28-18-6-4-5-7-19(18)33(2,3)32/h4-7,12-14H,8-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyYPKLDITWQIOOSH-UHFFFAOYSA-N
XLogP4.77
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.83
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine
CID 175579454
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one
CID 172622665
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine
CID 175211970
5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
CID 162715782
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 172622469) is 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCN(c2ncc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1.
What is the InChIKey of 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YPKLDITWQIOOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN7OP/c1-30-8-10-31(11-9-30)21-17(24)12-15(13-25-21)27-22-26-14-16(23)20(29-22)28-18-6-4-5-7-19(18)33(2,3)32/h4-7,12-14H,8-11H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 550.83 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172622469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).