1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone

C32H36F2N6O3 — CID 137413160

IUPAC1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone
SMILESCc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H36F2N6O3/c1-20-16-24(6-7-26(20)43-25-10-14-40(15-11-25)28(42)18-41)29-30-32(36-19-35-29)38-31(37-30)23-4-2-21(3-5-23)22-8-12-39(13-9-22)17-27(33)34/h2-7,16,19,22,25,27,41H,8-15,17-18H2,1H3,(H,35,36,37,38)
InChIKeyUVQQLSSNMKTAKJ-UHFFFAOYSA-N
MW590.68 g/mol
LogP4.80
Rot. Bonds8

About 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 137413160) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone
PubChem CID137413160
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Name1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone
SMILESCc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H36F2N6O3/c1-20-16-24(6-7-26(20)43-25-10-14-40(15-11-25)28(42)18-41)29-30-32(36-19-35-29)38-31(37-30)23-4-2-21(3-5-23)22-8-12-39(13-9-22)17-27(33)34/h2-7,16,19,22,25,27,41H,8-15,17-18H2,1H3,(H,35,36,37,38)
InChIKeyUVQQLSSNMKTAKJ-UHFFFAOYSA-N
XLogP4.80
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone (CID 137413160) is 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone is Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is UVQQLSSNMKTAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-20-16-24(6-7-26(20)43-25-10-14-40(15-11-25)28(42)18-41)29-30-32(36-19-35-29)38-31(37-30)23-4-2-21(3-5-23)22-8-12-39(13-9-22)17-27(33)34/h2-7,16,19,22,25,27,41H,8-15,17-18H2,1H3,(H,35,36,37,38).
What are the key properties of 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 590.68 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-methylphenoxy]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 137413160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).