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

C25H28Cl2N8O2 — CID 121253794

IUPAC4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(Cl)c(Nc2nc3cnc(N[C@@H]4CCC[C@@H](O)C4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C25H28Cl2N8O2/c26-18-8-13(11-28)9-19(27)21(18)33-25-32-20-12-30-24(31-15-2-1-3-17(36)10-15)34-23(20)35(25)16-6-4-14(5-7-16)22(29)37/h8-9,12,14-17,36H,1-7,10H2,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,17-/m1/s1
InChIKeyDVLGKQPTUKVGLB-MNAZLIDISA-N
MW543.46 g/mol
LogP4.68
Rot. Bonds6

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

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253794) has the molecular formula C25H28Cl2N8O2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253794
Molecular FormulaC25H28Cl2N8O2
Molecular Weight543.46 g/mol
Exact Mass542.17
IUPAC Name4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(Cl)c(Nc2nc3cnc(N[C@@H]4CCC[C@@H](O)C4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
InChIInChI=1S/C25H28Cl2N8O2/c26-18-8-13(11-28)9-19(27)21(18)33-25-32-20-12-30-24(31-15-2-1-3-17(36)10-15)34-23(20)35(25)16-6-4-14(5-7-16)22(29)37/h8-9,12,14-17,36H,1-7,10H2,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,17-/m1/s1
InChIKeyDVLGKQPTUKVGLB-MNAZLIDISA-N
XLogP4.68
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.68
H-Bond Donors ≤ 54
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-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253794) is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(Cl)c(Nc2nc3cnc(N[C@@H]4CCC[C@@H](O)C4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.
What is the InChIKey of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is DVLGKQPTUKVGLB-MNAZLIDISA-N. The full InChI is InChI=1S/C25H28Cl2N8O2/c26-18-8-13(11-28)9-19(27)21(18)33-25-32-20-12-30-24(31-15-2-1-3-17(36)10-15)34-23(20)35(25)16-6-4-14(5-7-16)22(29)37/h8-9,12,14-17,36H,1-7,10H2,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,17-/m1/s1.
What are the key properties of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 543.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 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-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).