4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine

C26H32ClN5O — CID 147510269

IUPAC4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
SMILESCOc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(C)C)ccc1Cl
InChIInChI=1S/C26H32ClN5O/c1-18(2)22-17-28-26(30-24(22)15-19-5-10-23(27)25(16-19)33-4)29-20-6-8-21(9-7-20)32-13-11-31(3)12-14-32/h5-10,16-18H,11-15H2,1-4H3,(H,28,29,30)
InChIKeyFJDVLLZLXREDCN-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.35
Rot. Bonds7

About 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine

4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine (PubChem CID 147510269) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
PubChem CID147510269
Molecular FormulaC26H32ClN5O
Molecular Weight466.03 g/mol
Exact Mass465.23
IUPAC Name4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
SMILESCOc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(C)C)ccc1Cl
InChIInChI=1S/C26H32ClN5O/c1-18(2)22-17-28-26(30-24(22)15-19-5-10-23(27)25(16-19)33-4)29-20-6-8-21(9-7-20)32-13-11-31(3)12-14-32/h5-10,16-18H,11-15H2,1-4H3,(H,28,29,30)
InChIKeyFJDVLLZLXREDCN-UHFFFAOYSA-N
XLogP5.35
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 160585567
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 165024071
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 164960739

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine (CID 147510269) is 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine is COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(C)C)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine?
The InChIKey is FJDVLLZLXREDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-18(2)22-17-28-26(30-24(22)15-19-5-10-23(27)25(16-19)33-4)29-20-6-8-21(9-7-20)32-13-11-31(3)12-14-32/h5-10,16-18H,11-15H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine?
4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine has a molecular weight of 466.03 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 147510269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).