8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C27H28Cl2F2N6O — CID 25014242

About 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 25014242) has the molecular formula C27H28Cl2F2N6O and a molecular weight of 561.46 g/mol. Its IUPAC name is 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

• Compound Name: 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• PubChem CID: 25014242
• Molecular Formula: C27H28Cl2F2N6O
• Molecular Weight: 561.46 g/mol
• Exact Mass: 560.17
• IUPAC Name: 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• SMILES: COCCc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C27H28Cl2F2N6O/c1-38-8-6-16-9-19(28)24(20(29)10-16)26-35-23-14-34-27(33-13-17-4-5-21(30)22(31)11-17)36-25(23)37(26)15-18-3-2-7-32-12-18/h4-5,9-11,14,18,32H,2-3,6-8,12-13,15H2,1H3,(H,33,34,36)/t18-/m1/s1
• InChIKey: WAMXUFSBYXYTFE-GOSISDBHSA-N
• XLogP: 5.88
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The IUPAC name of 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 25014242) is 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

What is the SMILES notation for 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The canonical SMILES for 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is COCCc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.

What is the InChIKey of 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The InChIKey is WAMXUFSBYXYTFE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28Cl2F2N6O/c1-38-8-6-16-9-19(28)24(20(29)10-16)26-35-23-14-34-27(33-13-17-4-5-21(30)22(31)11-17)36-25(23)37(26)15-18-3-2-7-32-12-18/h4-5,9-11,14,18,32H,2-3,6-8,12-13,15H2,1H3,(H,33,34,36)/t18-/m1/s1.

What are the key properties of 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 561.46 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 25014242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).