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

C28H35ClFN5O2S — CID 153214781

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]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)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN5O2S/c1-19-17-31-27(32-22-7-9-26(24(30)16-22)35-12-10-34(5)11-13-35)33-25(19)15-20-6-8-23(29)21(14-20)18-38(36,37)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33)
InChIKeyWMMNMZPFSAMJJI-UHFFFAOYSA-N
MW560.14 g/mol
LogP5.38
Rot. Bonds7

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

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 153214781) has the molecular formula C28H35ClFN5O2S and a molecular weight of 560.14 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
PubChem CID153214781
Molecular FormulaC28H35ClFN5O2S
Molecular Weight560.14 g/mol
Exact Mass559.22
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]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)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN5O2S/c1-19-17-31-27(32-22-7-9-26(24(30)16-22)35-12-10-34(5)11-13-35)33-25(19)15-20-6-8-23(29)21(14-20)18-38(36,37)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33)
InChIKeyWMMNMZPFSAMJJI-UHFFFAOYSA-N
XLogP5.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.38
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
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
2-[3-[5-Chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
CID 71713331
4-(4-chlorophenyl)-N-(1-(methylsulfonyl)piperidin-4-yl)pyrimidin-2-amine
CID 54581026
(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
(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 117870471
4-(2-chloro-4-fluorobenzyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 2957468
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 153214781) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]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)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is WMMNMZPFSAMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O2S/c1-19-17-31-27(32-22-7-9-26(24(30)16-22)35-12-10-34(5)11-13-35)33-25(19)15-20-6-8-23(29)21(14-20)18-38(36,37)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]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 5.38, 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)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 153214781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).