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

C27H29N5O2S — CID 45487841

IUPAC[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCO)nc2s1
InChIInChI=1S/C27H29N5O2S/c1-2-22-18-23-24(29-27(28-12-17-33)30-25(23)35-22)31-13-15-32(16-14-31)26(34)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,33H,2,12-17H2,1H3,(H,28,29,30)
InChIKeyDWVXAWSBAQFJDD-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.29
Rot. Bonds7

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

[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 45487841) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID45487841
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCO)nc2s1
InChIInChI=1S/C27H29N5O2S/c1-2-22-18-23-24(29-27(28-12-17-33)30-25(23)35-22)31-13-15-32(16-14-31)26(34)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,33H,2,12-17H2,1H3,(H,28,29,30)
InChIKeyDWVXAWSBAQFJDD-UHFFFAOYSA-N
XLogP4.29
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 45487841) is [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCO)nc2s1.
What is the InChIKey of [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is DWVXAWSBAQFJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-2-22-18-23-24(29-27(28-12-17-33)30-25(23)35-22)31-13-15-32(16-14-31)26(34)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,33H,2,12-17H2,1H3,(H,28,29,30).
What are the key properties of [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 487.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 45487841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).