4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C21H21N5O2S2 — CID 2537675

IUPAC4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1sc2nc(-c3cccnc3)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C21H21N5O2S2/c1-13-14(2)29-21-18(13)20(25-19(26-21)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)30(22,27)28/h3-8,10,12H,9,11H2,1-2H3,(H2,22,27,28)(H,24,25,26)
InChIKeyXATIRBTWJDMAHO-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.67
Rot. Bonds6

About 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 2537675) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID2537675
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1sc2nc(-c3cccnc3)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C21H21N5O2S2/c1-13-14(2)29-21-18(13)20(25-19(26-21)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)30(22,27)28/h3-8,10,12H,9,11H2,1-2H3,(H2,22,27,28)(H,24,25,26)
InChIKeyXATIRBTWJDMAHO-UHFFFAOYSA-N
XLogP3.67
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 2537675) is 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1sc2nc(-c3cccnc3)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C.
What is the InChIKey of 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is XATIRBTWJDMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-13-14(2)29-21-18(13)20(25-19(26-21)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)30(22,27)28/h3-8,10,12H,9,11H2,1-2H3,(H2,22,27,28)(H,24,25,26).
What are the key properties of 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 439.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2537675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).