[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C28H29N5O2S — CID 45487817

IUPAC[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CC(O)C3)nc2s1
InChIInChI=1S/C28H29N5O2S/c1-2-23-16-24-25(29-28(30-26(24)36-23)33-17-22(34)18-33)31-12-14-32(15-13-31)27(35)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3
InChIKeyICJHZLIIDJZPFC-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.06
Rot. Bonds5

About [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 45487817) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID45487817
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CC(O)C3)nc2s1
InChIInChI=1S/C28H29N5O2S/c1-2-23-16-24-25(29-28(30-26(24)36-23)33-17-22(34)18-33)31-12-14-32(15-13-31)27(35)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3
InChIKeyICJHZLIIDJZPFC-UHFFFAOYSA-N
XLogP4.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 45487817) is [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CC(O)C3)nc2s1.
What is the InChIKey of [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is ICJHZLIIDJZPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-2-23-16-24-25(29-28(30-26(24)36-23)33-17-22(34)18-33)31-12-14-32(15-13-31)27(35)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3.
What are the key properties of [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 499.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 45487817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).