6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine

C17H20N4OS — CID 90668272

IUPAC6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccco2)nc2sc(CN3CCCCCC3)cc12
InChIInChI=1S/C17H20N4OS/c18-15-13-10-12(11-21-7-3-1-2-4-8-21)23-17(13)20-16(19-15)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H2,18,19,20)
InChIKeySSJXHQWCBBLDCI-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.91
Rot. Bonds3

About 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine

6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90668272) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID90668272
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccco2)nc2sc(CN3CCCCCC3)cc12
InChIInChI=1S/C17H20N4OS/c18-15-13-10-12(11-21-7-3-1-2-4-8-21)23-17(13)20-16(19-15)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H2,18,19,20)
InChIKeySSJXHQWCBBLDCI-UHFFFAOYSA-N
XLogP3.91
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine (CID 90668272) is 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine is Nc1nc(-c2ccco2)nc2sc(CN3CCCCCC3)cc12.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SSJXHQWCBBLDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c18-15-13-10-12(11-21-7-3-1-2-4-8-21)23-17(13)20-16(19-15)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H2,18,19,20).
What are the key properties of 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine?
6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 328.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).