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Chemical ID: 6204988

c1ccc2c(c1)c(cnc2N3CCN(CC3)c4ncccn4)C(=O)N5CCN(CC5)c6ccccn6

Chemical ID:

6204988

Name [?]:

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

SMILES [?]:

c1ccc2c(c1)c(cnc2N3CCN(CC3)c4ncccn4)C(=O)N5CCN(CC5)c6ccccn6

InChi [?]:

InChI=1/C27H28N8O/c36-26(34-16-12-32(13-17-34)24-8-3-4-9-28-24)23-20-31-25(22-7-2-1-6-21(22)23)33-14-18-35(19-15-33)27-29-10-5-11-30-27/h1-11,20H,12-19H2

InChi Info:

AuxInfo=1/0/N:1,2,33,34,20,6,3,32,35,19,21,27,29,12,16,26,30,13,15,8,5,4,7,31,10,23,17,36,18,22,9,28,11,25,14,24/E:(10,11)(12,13)(14,15)(16,17)(18,19)(29,30)/rA:36nCCCCCCCCNCNCCNCCCNCCCNCONCCNCCCCCCCN/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:	C₂₇H₂₈N₈O
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9441
Area:	707.578
Solvation:	-4.74537
Coulombic:	-59.0759

Bond Count [?]

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

Chemical Properties

Molecular Weight:	480.565
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.05
LogP (Chemaxon):	3.69

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