[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H24ClN6OP — CID 145468385

IUPAC[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(P)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C22H24ClN6OP/c1-28-10-12-29(13-11-28)21(30)15-2-4-16(5-3-15)26-22-24-9-8-20(27-22)25-17-6-7-19(31)18(23)14-17/h2-9,14H,10-13,31H2,1H3,(H2,24,25,26,27)
InChIKeyXYGACZMAYNPJJK-UHFFFAOYSA-N
MW454.90 g/mol
LogP3.51
Rot. Bonds5

About [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 145468385) has the molecular formula C22H24ClN6OP and a molecular weight of 454.90 g/mol. Its IUPAC name is [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID145468385
Molecular FormulaC22H24ClN6OP
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(P)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C22H24ClN6OP/c1-28-10-12-29(13-11-28)21(30)15-2-4-16(5-3-15)26-22-24-9-8-20(27-22)25-17-6-7-19(31)18(23)14-17/h2-9,14H,10-13,31H2,1H3,(H2,24,25,26,27)
InChIKeyXYGACZMAYNPJJK-UHFFFAOYSA-N
XLogP3.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 108776754
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 91258060
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 145468385) is [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(P)c(Cl)c4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XYGACZMAYNPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN6OP/c1-28-10-12-29(13-11-28)21(30)15-2-4-16(5-3-15)26-22-24-9-8-20(27-22)25-17-6-7-19(31)18(23)14-17/h2-9,14H,10-13,31H2,1H3,(H2,24,25,26,27).
What are the key properties of [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 454.90 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 145468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).