4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C23H24Cl2N8O2 — CID 121254514

IUPAC4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(Cl)c(Nc2nc3cnc(NC4CCOC4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C23H24Cl2N8O2/c24-16-7-12(9-26)8-17(25)19(16)31-23-30-18-10-28-22(29-14-5-6-35-11-14)32-21(18)33(23)15-3-1-13(2-4-15)20(27)34/h7-8,10,13-15H,1-6,11H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyVUALDXCOPIJQFN-UHFFFAOYSA-N
MW515.41 g/mol
LogP4.17
Rot. Bonds6

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

4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254514) has the molecular formula C23H24Cl2N8O2 and a molecular weight of 515.41 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254514
Molecular FormulaC23H24Cl2N8O2
Molecular Weight515.41 g/mol
Exact Mass514.14
IUPAC Name4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(Cl)c(Nc2nc3cnc(NC4CCOC4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C23H24Cl2N8O2/c24-16-7-12(9-26)8-17(25)19(16)31-23-30-18-10-28-22(29-14-5-6-35-11-14)32-21(18)33(23)15-3-1-13(2-4-15)20(27)34/h7-8,10,13-15H,1-6,11H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyVUALDXCOPIJQFN-UHFFFAOYSA-N
XLogP4.17
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254514) is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(Cl)c(Nc2nc3cnc(NC4CCOC4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.
What is the InChIKey of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is VUALDXCOPIJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N8O2/c24-16-7-12(9-26)8-17(25)19(16)31-23-30-18-10-28-22(29-14-5-6-35-11-14)32-21(18)33(23)15-3-1-13(2-4-15)20(27)34/h7-8,10,13-15H,1-6,11H2,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 515.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).