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

C23H27BrClN6OP — CID 172622641

IUPAC5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1
InChIInChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-18(20)25)27-23-26-15-17(24)22(29-23)28-19-6-4-5-7-21(19)33(2,3)32/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyKMINPTAJPKTYSD-UHFFFAOYSA-N
MW549.84 g/mol
LogP5.38
Rot. Bonds6

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

5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 172622641) has the molecular formula C23H27BrClN6OP and a molecular weight of 549.84 g/mol. Its IUPAC name is 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID172622641
Molecular FormulaC23H27BrClN6OP
Molecular Weight549.84 g/mol
Exact Mass548.09
IUPAC Name5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1
InChIInChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-18(20)25)27-23-26-15-17(24)22(29-23)28-19-6-4-5-7-21(19)33(2,3)32/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyKMINPTAJPKTYSD-UHFFFAOYSA-N
XLogP5.38
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Bisanilinopyrimidine, 9h
CID 70702155
5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163184841
5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166627448
3-(2,6-Dichlorophenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412870
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464441
2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 142373140
8-(4-Aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
3-(2-Chlorophenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412577
1-[4-[(2-Aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride
CID 44532869
2-N-[4-(4-chloro-N-methylanilino)phenyl]pyrimidine-2,4-diamine
CID 70687392
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 162643045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 172622641) is 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc2Cl)CC1.
What is the InChIKey of 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KMINPTAJPKTYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-18(20)25)27-23-26-15-17(24)22(29-23)28-19-6-4-5-7-21(19)33(2,3)32/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 549.84 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172622641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).