5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C21H20N6O3S2 — CID 46865531

IUPAC5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C21H20N6O3S2/c1-32(28,29)15-4-2-3-13(9-15)17-10-16-18(31-17)20(27-5-7-30-8-6-27)26-19(25-16)14-11-23-21(22)24-12-14/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24)
InChIKeyGBHDCSZQCFDEEU-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.64
Rot. Bonds4

About 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 46865531) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID46865531
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C21H20N6O3S2/c1-32(28,29)15-4-2-3-13(9-15)17-10-16-18(31-17)20(27-5-7-30-8-6-27)26-19(25-16)14-11-23-21(22)24-12-14/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24)
InChIKeyGBHDCSZQCFDEEU-UHFFFAOYSA-N
XLogP2.64
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 46865531) is 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is CS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1.
What is the InChIKey of 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is GBHDCSZQCFDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-32(28,29)15-4-2-3-13(9-15)17-10-16-18(31-17)20(27-5-7-30-8-6-27)26-19(25-16)14-11-23-21(22)24-12-14/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24).
What are the key properties of 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 468.56 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46865531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).