4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol

C22H26F2N4OS — CID 86296502

IUPAC4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol
SMILESOCCC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H26F2N4OS/c23-22(24,8-11-29)13-18-12-19-20(25-15-26-21(19)30-18)27-17-6-9-28(10-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,29H,6-11,13-14H2,(H,25,26,27)
InChIKeySPHIOGYNOHEVLM-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.33
Rot. Bonds8

About 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol

4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol (PubChem CID 86296502) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol.

Molecular Properties

Compound Name4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol
PubChem CID86296502
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Name4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol
SMILESOCCC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C22H26F2N4OS/c23-22(24,8-11-29)13-18-12-19-20(25-15-26-21(19)30-18)27-17-6-9-28(10-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,29H,6-11,13-14H2,(H,25,26,27)
InChIKeySPHIOGYNOHEVLM-UHFFFAOYSA-N
XLogP4.33
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol with MolForge

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Related Compounds

Ddp-225
CID 6918194
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 4540225
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 769461
2-[Benzyl(thieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 2453882
2-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)-propan-2-ylamino]acetamide
CID 2556904
1-Phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
CID 3894843
N-(3-ethenoxypropyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783159
2-[Butyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 4963499
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 5164207
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol?
The IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol (CID 86296502) is 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol.
What is the SMILES notation for 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol?
The canonical SMILES for 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol is OCCC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol?
The InChIKey is SPHIOGYNOHEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4OS/c23-22(24,8-11-29)13-18-12-19-20(25-15-26-21(19)30-18)27-17-6-9-28(10-7-17)14-16-4-2-1-3-5-16/h1-5,12,15,17,29H,6-11,13-14H2,(H,25,26,27).
What are the key properties of 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol?
4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol has a molecular weight of 432.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol is sourced from PubChem (CID 86296502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).