4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C27H34FN5O2S — CID 147049815

IUPAC4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Cc4cccc(CS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C27H34FN5O2S/c1-27(2,3)36(34,35)19-21-7-5-6-20(16-21)17-25-24(28)18-29-26(31-25)30-22-8-10-23(11-9-22)33-14-12-32(4)13-15-33/h5-11,16,18H,12-15,17,19H2,1-4H3,(H,29,30,31)
InChIKeyBBBQNAXNLZUUQF-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.42
Rot. Bonds7

About 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 147049815) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID147049815
Molecular FormulaC27H34FN5O2S
Molecular Weight511.67 g/mol
Exact Mass511.24
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Cc4cccc(CS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C27H34FN5O2S/c1-27(2,3)36(34,35)19-21-7-5-6-20(16-21)17-25-24(28)18-29-26(31-25)30-22-8-10-23(11-9-22)33-14-12-32(4)13-15-33/h5-11,16,18H,12-15,17,19H2,1-4H3,(H,29,30,31)
InChIKeyBBBQNAXNLZUUQF-UHFFFAOYSA-N
XLogP4.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
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-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 164960739
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 164968834
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 147049815) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(F)c(Cc4cccc(CS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is BBBQNAXNLZUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-27(2,3)36(34,35)19-21-7-5-6-20(16-21)17-25-24(28)18-29-26(31-25)30-22-8-10-23(11-9-22)33-14-12-32(4)13-15-33/h5-11,16,18H,12-15,17,19H2,1-4H3,(H,29,30,31).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 511.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 147049815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).