6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine

C21H14N4S — CID 68910536

IUPAC6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c2nc(-c3csc4ccccc34)ccc2n1
InChIInChI=1S/C21H14N4S/c22-21-24-17-11-10-16(15-12-26-18-9-5-4-8-14(15)18)23-20(17)19(25-21)13-6-2-1-3-7-13/h1-12H,(H2,22,24,25)
InChIKeyLIXCSGLXCVBESW-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.16
Rot. Bonds2

About 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine

6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine (PubChem CID 68910536) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
PubChem CID68910536
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c2nc(-c3csc4ccccc34)ccc2n1
InChIInChI=1S/C21H14N4S/c22-21-24-17-11-10-16(15-12-26-18-9-5-4-8-14(15)18)23-20(17)19(25-21)13-6-2-1-3-7-13/h1-12H,(H2,22,24,25)
InChIKeyLIXCSGLXCVBESW-UHFFFAOYSA-N
XLogP5.16
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine (CID 68910536) is 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine is Nc1nc(-c2ccccc2)c2nc(-c3csc4ccccc34)ccc2n1.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is LIXCSGLXCVBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c22-21-24-17-11-10-16(15-12-26-18-9-5-4-8-14(15)18)23-20(17)19(25-21)13-6-2-1-3-7-13/h1-12H,(H2,22,24,25).
What are the key properties of 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 354.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 68910536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).