1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

C16H22N4OS — CID 39081542

IUPAC1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2ncnc(NCC(=O)N3CCCCCC3)c2c1C
InChIInChI=1S/C16H22N4OS/c1-11-12(2)22-16-14(11)15(18-10-19-16)17-9-13(21)20-7-5-3-4-6-8-20/h10H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyGPGBCLUBSUMSLI-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.12
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (PubChem CID 39081542) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
PubChem CID39081542
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2ncnc(NCC(=O)N3CCCCCC3)c2c1C
InChIInChI=1S/C16H22N4OS/c1-11-12(2)22-16-14(11)15(18-10-19-16)17-9-13(21)20-7-5-3-4-6-8-20/h10H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyGPGBCLUBSUMSLI-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 39081648
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 17457412
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
CID 40797422
ethyl 4-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]piperidine-1-carboxylate
CID 39084915
2-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]pentanoic acid
CID 82033138
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 42919480
N-(2-aminoethyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39162325
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 115578504
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 724915

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (CID 39081542) is 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is Cc1sc2ncnc(NCC(=O)N3CCCCCC3)c2c1C.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is GPGBCLUBSUMSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-12(2)22-16-14(11)15(18-10-19-16)17-9-13(21)20-7-5-3-4-6-8-20/h10H,3-9H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 318.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 39081542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).