[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C28H30ClFN6O2 — CID 25072770

IUPAC[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5Cl)CC4)c3n2)c1
InChIInChI=1S/C28H30ClFN6O2/c29-24-15-22(30)5-4-21(24)16-34-8-6-23(7-9-34)36-18-31-25-27(35-10-12-38-13-11-35)32-26(33-28(25)36)20-3-1-2-19(14-20)17-37/h1-5,14-15,18,23,37H,6-13,16-17H2
InChIKeyPFPQTDMWNXHEGJ-UHFFFAOYSA-N
MW537.04 g/mol
LogP4.45
Rot. Bonds6

About [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 25072770) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID25072770
Molecular FormulaC28H30ClFN6O2
Molecular Weight537.04 g/mol
Exact Mass536.21
IUPAC Name[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5Cl)CC4)c3n2)c1
InChIInChI=1S/C28H30ClFN6O2/c29-24-15-22(30)5-4-21(24)16-34-8-6-23(7-9-34)36-18-31-25-27(35-10-12-38-13-11-35)32-26(33-28(25)36)20-3-1-2-19(14-20)17-37/h1-5,14-15,18,23,37H,6-13,16-17H2
InChIKeyPFPQTDMWNXHEGJ-UHFFFAOYSA-N
XLogP4.45
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.45
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-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 25072770) is [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5Cl)CC4)c3n2)c1.
What is the InChIKey of [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is PFPQTDMWNXHEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c29-24-15-22(30)5-4-21(24)16-34-8-6-23(7-9-34)36-18-31-25-27(35-10-12-38-13-11-35)32-26(33-28(25)36)20-3-1-2-19(14-20)17-37/h1-5,14-15,18,23,37H,6-13,16-17H2.
What are the key properties of [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 537.04 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 25072770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).