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

C23H27BrClN6OP — CID 177378835

IUPAC2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2Br)CC1
InChIInChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-17(20)24)27-23-26-15-18(25)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)
InChIKeyZRTULLUVVJRZKH-UHFFFAOYSA-N
MW549.84 g/mol
LogP5.38
Rot. Bonds6

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

2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 177378835) has the molecular formula C23H27BrClN6OP and a molecular weight of 549.84 g/mol. Its IUPAC name is 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID177378835
Molecular FormulaC23H27BrClN6OP
Molecular Weight549.84 g/mol
Exact Mass548.09
IUPAC Name2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2Br)CC1
InChIInChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-17(20)24)27-23-26-15-18(25)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)
InChIKeyZRTULLUVVJRZKH-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

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-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
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
2-N-(2-bromophenyl)-5-chloro-4-N-methylpyrimidine-2,4-diamine
CID 71457046
5-bromo-2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166635089
2-N-[3-bromo-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 168271727
2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175559410
US10647686, Example (25)
CID 134511993
US11180482, Example I-24
CID 134564782
2-N-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 177380273
5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 178309071
4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 68165276

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 177378835) is 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2Br)CC1.
What is the InChIKey of 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZRTULLUVVJRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN6OP/c1-30-10-12-31(13-11-30)20-9-8-16(14-17(20)24)27-23-26-15-18(25)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 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-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 2-N-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177378835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).