3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile

C21H15BrN4OS — CID 91568991

IUPAC3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCc1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12
InChIInChI=1S/C21H15BrN4OS/c1-2-16-14-10-17(19(27)18-15(22)7-4-8-24-18)28-21(14)26-20(25-16)13-6-3-5-12(9-13)11-23/h3-10,19,27H,2H2,1H3
InChIKeyMXXDNOJSBJYLOB-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.03
Rot. Bonds4

About 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 91568991) has the molecular formula C21H15BrN4OS and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID91568991
Molecular FormulaC21H15BrN4OS
Molecular Weight451.35 g/mol
Exact Mass450.01
IUPAC Name3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCc1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12
InChIInChI=1S/C21H15BrN4OS/c1-2-16-14-10-17(19(27)18-15(22)7-4-8-24-18)28-21(14)26-20(25-16)13-6-3-5-12(9-13)11-23/h3-10,19,27H,2H2,1H3
InChIKeyMXXDNOJSBJYLOB-UHFFFAOYSA-N
XLogP5.03
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 91568991) is 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile is CCc1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12.
What is the InChIKey of 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is MXXDNOJSBJYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4OS/c1-2-16-14-10-17(19(27)18-15(22)7-4-8-24-18)28-21(14)26-20(25-16)13-6-3-5-12(9-13)11-23/h3-10,19,27H,2H2,1H3.
What are the key properties of 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 451.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 91568991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).