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Chemical ID: 5897491
Chemical ID:
5897491
Name [?]:
2-[4-chloro-6-(4-cyclopropylcarbonyl-3-methyl-piperazin-1-yl)-pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)ethanone
SMILES [?]:
CC1CN(CCN1C(=O)C2CC2)c3cc(nc(n3)SCC(=O)N4CCC5(CC4)OCCO5)Cl
InChi [?]:
InChI=1/C22H30ClN5O4S/c1-15-13-27(8-9-28(15)20(30)16-2-3-16)18-12-17(23)24-21(25-18)33-14-19(29)26-6-4-22(5-7-26)31-10-11-32-22/h12,15-16H,2-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,25,27,24,28,5,6,30,31,14,3,20,2,10,15,13,21,8,17,26,33,16,18,23,4,7,22,9,29,32,19/E:(2,3)(4,5)(6,7)(10,11)(31,32)/rA:33cCCCNCCNCOCCCCCCNCNSCCONCCCCCOCCOCl/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;s10s11;s4;s13;d14;s15;d16;d13s17;s17;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;s26s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30ClN5O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0688 |
Area: | 723.398 |
Solvation: | -6.01614 |
Coulombic: | -65.8878 |
Bond Count [?]
All: | 37 |
Single: | 32 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.024 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.44 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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