R6S

N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

Created: 2020-02-03
Last modified:  2021-02-17

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count0
Bond Count80
Aromatic Bond Count18
2D diagram of R6S
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Chemical Component Summary

NameN~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)~{N}4-(1-~{tert}-butylsulfonyl-2,3-dihydroindol-6-yl)-~{N}2-[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-pyrimidine-2,4-diamine
FormulaC29 H37 F N6 O2 S
Molecular Weight552.706
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
SMILESOpenEye OEToolkits2.0.7Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C
InChIInChI1.03 InChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34)
InChIKeyInChI1.03 CIDSGDKXNGKZIH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 149905725