[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C27H28F2N6O2 — CID 46224808

IUPAC[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1
InChIInChI=1S/C27H28F2N6O2/c28-20-4-5-23(22(29)15-20)33-8-6-21(7-9-33)35-17-30-24-26(34-10-12-37-13-11-34)31-25(32-27(24)35)19-3-1-2-18(14-19)16-36/h1-5,14-15,17,21,36H,6-13,16H2
InChIKeyUXNMHXVQYCSDTB-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.94
Rot. Bonds5

About [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 46224808) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID46224808
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1
InChIInChI=1S/C27H28F2N6O2/c28-20-4-5-23(22(29)15-20)33-8-6-21(7-9-33)35-17-30-24-26(34-10-12-37-13-11-34)31-25(32-27(24)35)19-3-1-2-18(14-19)16-36/h1-5,14-15,17,21,36H,6-13,16H2
InChIKeyUXNMHXVQYCSDTB-UHFFFAOYSA-N
XLogP3.94
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 46224808) is [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1.
What is the InChIKey of [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is UXNMHXVQYCSDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c28-20-4-5-23(22(29)15-20)33-8-6-21(7-9-33)35-17-30-24-26(34-10-12-37-13-11-34)31-25(32-27(24)35)19-3-1-2-18(14-19)16-36/h1-5,14-15,17,21,36H,6-13,16H2.
What are the key properties of [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 506.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[1-(2,4-difluorophenyl)piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 46224808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).