3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile

C18H26N6S — CID 146027022

IUPAC3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIInChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3
InChIKeyMLPWBUBDJOKZOR-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.96
Rot. Bonds6

About 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile

3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 146027022) has the molecular formula C18H26N6S and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID146027022
Molecular FormulaC18H26N6S
Molecular Weight358.52 g/mol
Exact Mass358.19
IUPAC Name3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIInChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3
InChIKeyMLPWBUBDJOKZOR-UHFFFAOYSA-N
XLogP2.96
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile (CID 146027022) is 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile is CCN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1.
What is the InChIKey of 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is MLPWBUBDJOKZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3.
What are the key properties of 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 358.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-ethylpiperidin-4-yl)-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 146027022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).