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Chemical ID: 4625248

Cc1cccc(c1C)NC(=O)c2c(c3c(c(c(nc3s2)N)C#N)c4ccc(cc4)C(C)C)N

Chemical ID:

4625248

Name [?]:

4,9-diamino-3-cyano-N-(2,3-dimethylphenyl)-2-(4-isopropylphenyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide

SMILES [?]:

Cc1cccc(c1C)NC(=O)c2c(c3c(c(c(nc3s2)N)C#N)c4ccc(cc4)C(C)C)N

InChi [?]:

InChI=1/C26H25N5OS/c1-13(2)16-8-10-17(11-9-16)20-18(12-27)24(29)31-26-21(20)22(28)23(33-26)25(32)30-19-7-5-6-14(3)15(19)4/h5-11,13H,28H2,1-4H3,(H2,29,31)(H,30,32)

InChi Info:

AuxInfo=1/1/N:31,32,1,8,4,3,5,26,28,25,29,22,30,2,7,27,24,16,6,15,14,13,12,17,10,19,23,33,21,9,18,11,20/E:(1,2)(8,9)(10,11)/rA:33nCCCCCCCCNCOCCCCCCNCSNCNCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s16;t22;s15;s24;d25;s26;d27;d24s28;s27;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4156
Area:	682.103
Solvation:	-2.63698
Coulombic:	-65.6503

Bond Count [?]

All:	36
Single:	24
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.576
H-Bond Donors:	5
H-Bond Acceptors:	5
XLogP:	6.2
LogP (Chemaxon):	5.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value