6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol

C29H28FN7O2 — CID 68941091

IUPAC6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol
SMILESOc1cnc(C2=CCOCC2)c(-c2ncc3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1
InChIInChI=1S/C29H28FN7O2/c30-20-1-2-25-23(11-20)19(13-31-25)16-36-7-3-21(4-8-36)37-17-34-26-15-33-28(35-29(26)37)24-12-22(38)14-32-27(24)18-5-9-39-10-6-18/h1-2,5,11-15,17,21,31,38H,3-4,6-10,16H2
InChIKeyMGMVNZUMWJOFNS-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.86
Rot. Bonds5

About 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol

6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol (PubChem CID 68941091) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol
PubChem CID68941091
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol
SMILESOc1cnc(C2=CCOCC2)c(-c2ncc3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1
InChIInChI=1S/C29H28FN7O2/c30-20-1-2-25-23(11-20)19(13-31-25)16-36-7-3-21(4-8-36)37-17-34-26-15-33-28(35-29(26)37)24-12-22(38)14-32-27(24)18-5-9-39-10-6-18/h1-2,5,11-15,17,21,31,38H,3-4,6-10,16H2
InChIKeyMGMVNZUMWJOFNS-UHFFFAOYSA-N
XLogP4.86
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol?
The IUPAC name of 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol (CID 68941091) is 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol?
The canonical SMILES for 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol is Oc1cnc(C2=CCOCC2)c(-c2ncc3ncn(C4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)c3n2)c1.
What is the InChIKey of 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol?
The InChIKey is MGMVNZUMWJOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-20-1-2-25-23(11-20)19(13-31-25)16-36-7-3-21(4-8-36)37-17-34-26-15-33-28(35-29(26)37)24-12-22(38)14-32-27(24)18-5-9-39-10-6-18/h1-2,5,11-15,17,21,31,38H,3-4,6-10,16H2.
What are the key properties of 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol?
6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol has a molecular weight of 525.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol is sourced from PubChem (CID 68941091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).