[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C30H32FN7O2 — CID 25073079

IUPAC[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1
InChIInChI=1S/C30H32FN7O2/c31-23-4-5-26-25(15-23)22(16-32-26)17-36-8-6-24(7-9-36)38-19-33-27-29(37-10-12-40-13-11-37)34-28(35-30(27)38)21-3-1-2-20(14-21)18-39/h1-5,14-16,19,24,32,39H,6-13,17-18H2
InChIKeyWQMRGHWNYXCFMF-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.28
Rot. Bonds6

About [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 25073079) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID25073079
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1
InChIInChI=1S/C30H32FN7O2/c31-23-4-5-26-25(15-23)22(16-32-26)17-36-8-6-24(7-9-36)38-19-33-27-29(37-10-12-40-13-11-37)34-28(35-30(27)38)21-3-1-2-20(14-21)18-39/h1-5,14-16,19,24,32,39H,6-13,17-18H2
InChIKeyWQMRGHWNYXCFMF-UHFFFAOYSA-N
XLogP4.28
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 25073079) is [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1.
What is the InChIKey of [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is WQMRGHWNYXCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c31-23-4-5-26-25(15-23)22(16-32-26)17-36-8-6-24(7-9-36)38-19-33-27-29(37-10-12-40-13-11-37)34-28(35-30(27)38)21-3-1-2-20(14-21)18-39/h1-5,14-16,19,24,32,39H,6-13,17-18H2.
What are the key properties of [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 541.63 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 25073079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).