4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane

C24H27Cl2FN8O2 — CID 145061297

IUPAC4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane
SMILESFC1CCCOC1.N#Cc1cc(Cl)c(Nc2nc3cnc(N)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N8O.C5H9FO/c20-12-5-9(7-22)6-13(21)15(12)27-19-26-14-8-25-18(24)28-17(14)29(19)11-3-1-10(2-4-11)16(23)30;6-5-2-1-3-7-4-5/h5-6,8,10-11H,1-4H2,(H2,23,30)(H,26,27)(H2,24,25,28);5H,1-4H2
InChIKeyFZUMPRJJAGXIOU-UHFFFAOYSA-N
MW549.44 g/mol
LogP4.68
Rot. Bonds4

About 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane

4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane (PubChem CID 145061297) has the molecular formula C24H27Cl2FN8O2 and a molecular weight of 549.44 g/mol. Its IUPAC name is 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane.

Molecular Properties

Compound Name4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane
PubChem CID145061297
Molecular FormulaC24H27Cl2FN8O2
Molecular Weight549.44 g/mol
Exact Mass548.16
IUPAC Name4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane
SMILESFC1CCCOC1.N#Cc1cc(Cl)c(Nc2nc3cnc(N)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N8O.C5H9FO/c20-12-5-9(7-22)6-13(21)15(12)27-19-26-14-8-25-18(24)28-17(14)29(19)11-3-1-10(2-4-11)16(23)30;6-5-2-1-3-7-4-5/h5-6,8,10-11H,1-4H2,(H2,23,30)(H,26,27)(H2,24,25,28);5H,1-4H2
InChIKeyFZUMPRJJAGXIOU-UHFFFAOYSA-N
XLogP4.68
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane?
The IUPAC name of 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane (CID 145061297) is 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane.
What is the SMILES notation for 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane?
The canonical SMILES for 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane is FC1CCCOC1.N#Cc1cc(Cl)c(Nc2nc3cnc(N)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.
What is the InChIKey of 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane?
The InChIKey is FZUMPRJJAGXIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N8O.C5H9FO/c20-12-5-9(7-22)6-13(21)15(12)27-19-26-14-8-25-18(24)28-17(14)29(19)11-3-1-10(2-4-11)16(23)30;6-5-2-1-3-7-4-5/h5-6,8,10-11H,1-4H2,(H2,23,30)(H,26,27)(H2,24,25,28);5H,1-4H2.
What are the key properties of 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane?
4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane has a molecular weight of 549.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-8-(2,6-dichloro-4-cyanoanilino)purin-9-yl]cyclohexane-1-carboxamide;3-fluorooxane is sourced from PubChem (CID 145061297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).