2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol

C102H96Cl8F8N20O4 — CID 159561533

IUPAC2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol
SMILESOCc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.OCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl.Oc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.Oc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl
InChIInChI=1S/2C26H25Cl2F2N5O.2C25H23Cl2F2N5O/c27-18-8-7-17(14-36)23(28)22(18)25-33-21-12-32-26(31-11-16-6-9-19(29)20(30)10-16)34-24(21)35(25)13-15-4-2-1-3-5-15;27-18-8-17(14-36)9-19(28)23(18)25-33-22-12-32-26(31-11-16-6-7-20(29)21(30)10-16)34-24(22)35(25)13-15-4-2-1-3-5-15;26-16-7-9-20(35)22(27)21(16)24-32-19-12-31-25(30-11-15-6-8-17(28)18(29)10-15)33-23(19)34(24)13-14-4-2-1-3-5-14;26-17-9-16(35)10-18(27)22(17)24-32-21-12-31-25(30-11-15-6-7-19(28)20(29)8-15)33-23(21)34(24)13-14-4-2-1-3-5-14/h2*6-10,12,15,36H,1-5,11,13-14H2,(H,31,32,34);2*6-10,12,14,35H,1-5,11,13H2,(H,30,31,33)
InChIKeyMGRKIGSVSUEXKL-UHFFFAOYSA-N
MW2101.63 g/mol
LogP27.48
Rot. Bonds26

About 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol

2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol (PubChem CID 159561533) has the molecular formula C102H96Cl8F8N20O4 and a molecular weight of 2101.63 g/mol. Its IUPAC name is 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol
PubChem CID159561533
Molecular FormulaC102H96Cl8F8N20O4
Molecular Weight2101.63 g/mol
Exact Mass2096.53
IUPAC Name2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol
SMILESOCc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.OCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl.Oc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.Oc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl
InChIInChI=1S/2C26H25Cl2F2N5O.2C25H23Cl2F2N5O/c27-18-8-7-17(14-36)23(28)22(18)25-33-21-12-32-26(31-11-16-6-9-19(29)20(30)10-16)34-24(21)35(25)13-15-4-2-1-3-5-15;27-18-8-17(14-36)9-19(28)23(18)25-33-22-12-32-26(31-11-16-6-7-20(29)21(30)10-16)34-24(22)35(25)13-15-4-2-1-3-5-15;26-16-7-9-20(35)22(27)21(16)24-32-19-12-31-25(30-11-15-6-8-17(28)18(29)10-15)33-23(19)34(24)13-14-4-2-1-3-5-14;26-17-9-16(35)10-18(27)22(17)24-32-21-12-31-25(30-11-15-6-7-19(28)20(29)8-15)33-23(21)34(24)13-14-4-2-1-3-5-14/h2*6-10,12,15,36H,1-5,11,13-14H2,(H,31,32,34);2*6-10,12,14,35H,1-5,11,13H2,(H,30,31,33)
InChIKeyMGRKIGSVSUEXKL-UHFFFAOYSA-N
XLogP27.48
TPSA303.44 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.63
LogP ≤ 527.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol?
The IUPAC name of 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol (CID 159561533) is 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol.
What is the SMILES notation for 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol?
The canonical SMILES for 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol is OCc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.OCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl.Oc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.Oc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol?
The InChIKey is MGRKIGSVSUEXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25Cl2F2N5O.2C25H23Cl2F2N5O/c27-18-8-7-17(14-36)23(28)22(18)25-33-21-12-32-26(31-11-16-6-9-19(29)20(30)10-16)34-24(21)35(25)13-15-4-2-1-3-5-15;27-18-8-17(14-36)9-19(28)23(18)25-33-22-12-32-26(31-11-16-6-7-20(29)21(30)10-16)34-24(22)35(25)13-15-4-2-1-3-5-15;26-16-7-9-20(35)22(27)21(16)24-32-19-12-31-25(30-11-15-6-8-17(28)18(29)10-15)33-23(19)34(24)13-14-4-2-1-3-5-14;26-17-9-16(35)10-18(27)22(17)24-32-21-12-31-25(30-11-15-6-7-19(28)20(29)8-15)33-23(21)34(24)13-14-4-2-1-3-5-14/h2*6-10,12,15,36H,1-5,11,13-14H2,(H,31,32,34);2*6-10,12,14,35H,1-5,11,13H2,(H,30,31,33).
What are the key properties of 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol?
2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol has a molecular weight of 2101.63 g/mol, XLogP of 27.48, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenol;[2,4-dichloro-3-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol;[3,5-dichloro-4-[9-(cyclohexylmethyl)-2-[(3,4-difluorophenyl)methylamino]purin-8-yl]phenyl]methanol is sourced from PubChem (CID 159561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).