4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

C28H35ClFN5O2S — CID 159769244

IUPAC4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C28H35ClFN5O2S/c1-19(2)17-38(36,37)18-22-13-21(5-7-24(22)29)14-26-20(3)16-31-28(33-26)32-23-6-8-27(25(30)15-23)35-11-9-34(4)10-12-35/h5-8,13,15-16,19H,9-12,14,17-18H2,1-4H3,(H,31,32,33)
InChIKeyNFXBYQQHSNIOGI-UHFFFAOYSA-N
MW560.14 g/mol
LogP5.23
Rot. Bonds9

About 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 159769244) has the molecular formula C28H35ClFN5O2S and a molecular weight of 560.14 g/mol. Its IUPAC name is 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
PubChem CID159769244
Molecular FormulaC28H35ClFN5O2S
Molecular Weight560.14 g/mol
Exact Mass559.22
IUPAC Name4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C28H35ClFN5O2S/c1-19(2)17-38(36,37)18-22-13-21(5-7-24(22)29)14-26-20(3)16-31-28(33-26)32-23-6-8-27(25(30)15-23)35-11-9-34(4)10-12-35/h5-8,13,15-16,19H,9-12,14,17-18H2,1-4H3,(H,31,32,33)
InChIKeyNFXBYQQHSNIOGI-UHFFFAOYSA-N
XLogP5.23
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
(3R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670825
US11643396, Example SG4-027
CID 130311608
4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 70681360
4-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54582057
4-(4-chlorophenyl)-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584010
4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584011
4-(4-chlorophenyl)-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584950
5-[(4-Chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine
CID 56658914
5-[(4-Benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine
CID 56669301
US20240239766, Example 54
CID 167488039

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 159769244) is 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)CC(C)C)c1.
What is the InChIKey of 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is NFXBYQQHSNIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O2S/c1-19(2)17-38(36,37)18-22-13-21(5-7-24(22)29)14-26-20(3)16-31-28(33-26)32-23-6-8-27(25(30)15-23)35-11-9-34(4)10-12-35/h5-8,13,15-16,19H,9-12,14,17-18H2,1-4H3,(H,31,32,33).
What are the key properties of 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 560.14 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(2-methylpropylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 159769244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).