4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C28H35ClFN7O2S — CID 164588088

IUPAC4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN7O2S/c1-17-16-31-27(35-25(17)32-20-7-9-22(29)24(15-20)36-40(39)28(2,3)4)34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKeyRARNKBIFLDVIIU-UHFFFAOYSA-N
MW588.15 g/mol
LogP5.76
Rot. Bonds8

About 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 164588088) has the molecular formula C28H35ClFN7O2S and a molecular weight of 588.15 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID164588088
Molecular FormulaC28H35ClFN7O2S
Molecular Weight588.15 g/mol
Exact Mass587.22
IUPAC Name4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN7O2S/c1-17-16-31-27(35-25(17)32-20-7-9-22(29)24(15-20)36-40(39)28(2,3)4)34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKeyRARNKBIFLDVIIU-UHFFFAOYSA-N
XLogP5.76
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9l
CID 70702159
Bisanilinopyrimidine, 9m
CID 70702160
N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
CID 162394473
Gxh-II-052
CID 163321846
N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
CID 163321847
4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
CID 163321848
Bisanilinopyrimidine, 9a
CID 70702148
Bisanilinopyrimidine, 9b
CID 70702149
Bisanilinopyrimidine, 9c
CID 70702150
4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CID 118889467

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 164588088) is 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RARNKBIFLDVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN7O2S/c1-17-16-31-27(35-25(17)32-20-7-9-22(29)24(15-20)36-40(39)28(2,3)4)34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35).
What are the key properties of 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 588.15 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(tert-butylsulfinylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 164588088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).