2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

C19H26Cl2N4O2S2 — CID 154891294

IUPAC2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCc1sc2nc(CCN)nc(NC(C)c3ccc(S(C)(=O)=O)cc3)c2c1C.Cl.Cl
InChIInChI=1S/C19H24N4O2S2.2ClH/c1-11-13(3)26-19-17(11)18(22-16(23-19)9-10-20)21-12(2)14-5-7-15(8-6-14)27(4,24)25;;/h5-8,12H,9-10,20H2,1-4H3,(H,21,22,23);2*1H
InChIKeyZWFPVXJBXOHYHL-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.23
Rot. Bonds6

About 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 154891294) has the molecular formula C19H26Cl2N4O2S2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID154891294
Molecular FormulaC19H26Cl2N4O2S2
Molecular Weight477.48 g/mol
Exact Mass476.09
IUPAC Name2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCc1sc2nc(CCN)nc(NC(C)c3ccc(S(C)(=O)=O)cc3)c2c1C.Cl.Cl
InChIInChI=1S/C19H24N4O2S2.2ClH/c1-11-13(3)26-19-17(11)18(22-16(23-19)9-10-20)21-12(2)14-5-7-15(8-6-14)27(4,24)25;;/h5-8,12H,9-10,20H2,1-4H3,(H,21,22,23);2*1H
InChIKeyZWFPVXJBXOHYHL-UHFFFAOYSA-N
XLogP4.23
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 154891294) is 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is Cc1sc2nc(CCN)nc(NC(C)c3ccc(S(C)(=O)=O)cc3)c2c1C.Cl.Cl.
What is the InChIKey of 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is ZWFPVXJBXOHYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2.2ClH/c1-11-13(3)26-19-17(11)18(22-16(23-19)9-10-20)21-12(2)14-5-7-15(8-6-14)27(4,24)25;;/h5-8,12H,9-10,20H2,1-4H3,(H,21,22,23);2*1H.
What are the key properties of 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 477.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154891294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).