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

C22H22N6O3S2 — CID 59829279

IUPACN-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3cc(-c4cccc(S(C)(=O)=O)c4)sc3n2)cn1
InChIInChI=1S/C22H22N6O3S2/c1-23-22-24-12-15(13-25-22)19-26-20(28-6-8-31-9-7-28)17-11-18(32-21(17)27-19)14-4-3-5-16(10-14)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,23,24,25)
InChIKeySICOMAGWWUMJTC-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.10
Rot. Bonds5

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

N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 59829279) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID59829279
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC NameN-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3cc(-c4cccc(S(C)(=O)=O)c4)sc3n2)cn1
InChIInChI=1S/C22H22N6O3S2/c1-23-22-24-12-15(13-25-22)19-26-20(28-6-8-31-9-7-28)17-11-18(32-21(17)27-19)14-4-3-5-16(10-14)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,23,24,25)
InChIKeySICOMAGWWUMJTC-UHFFFAOYSA-N
XLogP3.10
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 59829279) is N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is CNc1ncc(-c2nc(N3CCOCC3)c3cc(-c4cccc(S(C)(=O)=O)c4)sc3n2)cn1.
What is the InChIKey of N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is SICOMAGWWUMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-23-22-24-12-15(13-25-22)19-26-20(28-6-8-31-9-7-28)17-11-18(32-21(17)27-19)14-4-3-5-16(10-14)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,23,24,25).
What are the key properties of N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 482.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59829279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).