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Chemical ID: 6204992

c1ccc2c(c1)c(cnc2N3CCN(CC3)c4ncccn4)C(=O)N5CCN(CC5)c6ncccn6

Chemical ID:

6204992

Name [?]:

(4-pyrimidin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)-4-isoquinolyl]-methanone

SMILES [?]:

c1ccc2c(c1)c(cnc2N3CCN(CC3)c4ncccn4)C(=O)N5CCN(CC5)c6ncccn6

InChi [?]:

InChI=1/C26H27N9O/c36-24(33-13-17-35(18-14-33)26-29-9-4-10-30-26)22-19-31-23(21-6-2-1-5-20(21)22)32-11-15-34(16-12-32)25-27-7-3-8-28-25/h1-10,19H,11-18H2

InChi Info:

AuxInfo=1/0/N:1,2,20,34,6,3,19,21,33,35,12,16,26,30,13,15,27,29,8,5,4,7,10,23,17,31,18,22,32,36,9,11,25,14,28,24/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(27,28)(29,30)/rA:36nCCCCCCCCNCNCCNCCCNCCCNCONCCNCCCNCCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s7;d23;s23;s25;s26;s27;s28;s25s29;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₉O
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6109
Area:	705.43
Solvation:	-5.02481
Coulombic:	-64.878

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	481.553
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.01
LogP (Chemaxon):	2.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value