4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine

C14H20N4S2 — CID 107460148

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CCSC(C)(C)CC2)c2ccsc2n1
InChIInChI=1S/C14H20N4S2/c1-14(2)5-6-18(7-9-20-14)11-10-4-8-19-12(10)17-13(15-3)16-11/h4,8H,5-7,9H2,1-3H3,(H,15,16,17)
InChIKeyHABSZZWTQYWJBE-UHFFFAOYSA-N
MW308.48 g/mol
LogP3.45
Rot. Bonds2

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine (PubChem CID 107460148) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
PubChem CID107460148
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CCSC(C)(C)CC2)c2ccsc2n1
InChIInChI=1S/C14H20N4S2/c1-14(2)5-6-18(7-9-20-14)11-10-4-8-19-12(10)17-13(15-3)16-11/h4,8H,5-7,9H2,1-3H3,(H,15,16,17)
InChIKeyHABSZZWTQYWJBE-UHFFFAOYSA-N
XLogP3.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,2-dimethylthiomorpholin-4-yl)thieno[2,3-d]pyrimidin-2-yl]hydrazine
CID 103335812
4-(3,3-diethylpyrrolidin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103329016
N-methyl-4-(2-methylthiomorpholin-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103330394
4-(2,2-dimethylpyrrolidin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103327615
1-[4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 103323755
N-methyl-4-(1,4-oxazepan-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103327477
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103326291
4-(3,4-dimethylpiperazin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103327794
N-[1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 103329723
N-methyl-4-(2-methylmorpholin-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103323884
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103325254
[4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]hydrazine
CID 103334986

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine (CID 107460148) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine is CNc1nc(N2CCSC(C)(C)CC2)c2ccsc2n1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine?
The InChIKey is HABSZZWTQYWJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2/c1-14(2)5-6-18(7-9-20-14)11-10-4-8-19-12(10)17-13(15-3)16-11/h4,8H,5-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine has a molecular weight of 308.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 107460148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).