5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C22H22N6O3S2 — CID 46886375

IUPAC5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C22H22N6O3S2/c1-13-17-19(32-18(13)14-4-3-5-16(10-14)33(2,29)30)21(28-6-8-31-9-7-28)27-20(26-17)15-11-24-22(23)25-12-15/h3-5,10-12H,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyONCWMCNSCPKGPD-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.95
Rot. Bonds4

About 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 46886375) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID46886375
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Name5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C22H22N6O3S2/c1-13-17-19(32-18(13)14-4-3-5-16(10-14)33(2,29)30)21(28-6-8-31-9-7-28)27-20(26-17)15-11-24-22(23)25-12-15/h3-5,10-12H,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyONCWMCNSCPKGPD-UHFFFAOYSA-N
XLogP2.95
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 46886375) is 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is ONCWMCNSCPKGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-13-17-19(32-18(13)14-4-3-5-16(10-14)33(2,29)30)21(28-6-8-31-9-7-28)27-20(26-17)15-11-24-22(23)25-12-15/h3-5,10-12H,6-9H2,1-2H3,(H2,23,24,25).
What are the key properties of 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 482.59 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46886375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).