3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile

C20H32N6S — CID 146027024

IUPAC3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCN(C)CCCN(C)c1nc(N(C)CCC#N)c2sc(C(C)(C)C)cc2n1
InChIInChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
InChIKeyIEVFUBDHAUXBHH-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.73
Rot. Bonds8

About 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile

3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 146027024) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID146027024
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCN(C)CCCN(C)c1nc(N(C)CCC#N)c2sc(C(C)(C)C)cc2n1
InChIInChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
InChIKeyIEVFUBDHAUXBHH-UHFFFAOYSA-N
XLogP3.73
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile (CID 146027024) is 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile is CN(C)CCCN(C)c1nc(N(C)CCC#N)c2sc(C(C)(C)C)cc2n1.
What is the InChIKey of 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is IEVFUBDHAUXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3.
What are the key properties of 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 388.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]thieno[3,2-d]pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 146027024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).