1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

C26H27N5OS — CID 69231897

IUPAC1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(Nc3ccccc3)nc2s1
InChIInChI=1S/C26H27N5OS/c1-2-21-18-22-24(28-26(29-25(22)33-21)27-20-11-7-4-8-12-20)31-15-13-30(14-16-31)23(32)17-19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H,27,28,29)
InChIKeyYFLICTAQJHYDSK-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.89
Rot. Bonds6

About 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 69231897) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID69231897
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(Nc3ccccc3)nc2s1
InChIInChI=1S/C26H27N5OS/c1-2-21-18-22-24(28-26(29-25(22)33-21)27-20-11-7-4-8-12-20)31-15-13-30(14-16-31)23(32)17-19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H,27,28,29)
InChIKeyYFLICTAQJHYDSK-UHFFFAOYSA-N
XLogP4.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (CID 69231897) is 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(Nc3ccccc3)nc2s1.
What is the InChIKey of 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is YFLICTAQJHYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-2-21-18-22-24(28-26(29-25(22)33-21)27-20-11-7-4-8-12-20)31-15-13-30(14-16-31)23(32)17-19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 457.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 69231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).