1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

C26H27N5OS — CID 39081494

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1cc2c(NCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C26H27N5OS/c1-19-16-22-25(28-18-29-26(22)33-19)27-17-23(32)30-12-14-31(15-13-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,18,24H,12-15,17H2,1H3,(H,27,28,29)
InChIKeyQTOJZKXMBBVULD-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.35
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (PubChem CID 39081494) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
PubChem CID39081494
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1cc2c(NCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C26H27N5OS/c1-19-16-22-25(28-18-29-26(22)33-19)27-17-23(32)30-12-14-31(15-13-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,18,24H,12-15,17H2,1H3,(H,27,28,29)
InChIKeyQTOJZKXMBBVULD-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone with MolForge

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Related Compounds

2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid
CID 39175337
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
N-[2-(4-methylpiperazin-1-yl)propyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133287212
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 75509069
N-[2-(4-ethylpiperazin-1-yl)propyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 60505649
1-[[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433384
6-methyl-N-(2-pyrrolidin-1-ylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 133409408
1-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 82032755
1-(4-methylphenyl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133409400
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (CID 39081494) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is Cc1cc2c(NCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc2s1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is QTOJZKXMBBVULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-19-16-22-25(28-18-29-26(22)33-19)27-17-23(32)30-12-14-31(15-13-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,18,24H,12-15,17H2,1H3,(H,27,28,29).
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 457.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 39081494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).