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Chemical ID: 7165117

Cc1c(c(n(n1)c2ccccc2)C)C3c4c(nn(c4OC(=C3C#N)N)c5ccccc5)c6ccco6

Chemical ID:

7165117

Name [?]:

4-amino-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-9-(2-furyl)-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)C)C3c4c(nn(c4OC(=C3C#N)N)c5ccccc5)c6ccco6

InChi [?]:

InChI=1/C28H22N6O2/c1-17-23(18(2)33(31-17)19-10-5-3-6-11-19)24-21(16-29)27(30)36-28-25(24)26(22-14-9-15-35-22)32-34(28)20-12-7-4-8-13-20/h3-15,24H,30H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,10,29,9,11,28,30,34,8,12,27,31,33,35,23,2,4,7,26,22,32,3,14,15,16,21,19,24,25,6,17,5,18,36,20/E:(5,6)(7,8)(10,11)(12,13)/rA:36cCCCCNNCCCCCCCCCCNNCOCCCNNCCCCCCCCCCO/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;s14;s15;d16;s17;d15s18;s19;s20;s14d21;s22;t23;s21;s18;s26;d27;s28;d29;d26s30;s16;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂N₆O₂
All Atoms:	58
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8215
Area:	647.696
Solvation:	-4.37091
Coulombic:	-44.6586

Bond Count [?]

All:	41
Single:	27
Double:	13
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	474.514
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.84
LogP (Chemaxon):	4.31

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