4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C24H23N6O3S2+ — CID 123210737

IUPAC4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc4[nH+]c[nH]c4c3)nc12
InChIInChI=1S/C24H22N6O3S2/c1-14-19-21(34-20(14)15-4-3-5-17(10-15)35(2,31)32)24(30-6-8-33-9-7-30)29-22(28-19)16-11-18-23(25-12-16)27-13-26-18/h3-5,10-13H,6-9H2,1-2H3,(H,25,26,27)/p+1
InChIKeyOTDJKLQPVUVGPE-UHFFFAOYSA-O
MW507.62 g/mol
LogP3.26
Rot. Bonds4

About 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 123210737) has the molecular formula C24H23N6O3S2+ and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID123210737
Molecular FormulaC24H23N6O3S2+
Molecular Weight507.62 g/mol
Exact Mass507.13
IUPAC Name4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc4[nH+]c[nH]c4c3)nc12
InChIInChI=1S/C24H22N6O3S2/c1-14-19-21(34-20(14)15-4-3-5-17(10-15)35(2,31)32)24(30-6-8-33-9-7-30)29-22(28-19)16-11-18-23(25-12-16)27-13-26-18/h3-5,10-13H,6-9H2,1-2H3,(H,25,26,27)/p+1
InChIKeyOTDJKLQPVUVGPE-UHFFFAOYSA-O
XLogP3.26
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

N-methyl-5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 59829337
[3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-methylsulfonylmethanamine
CID 91176234
4-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-7-methyl-6-(2-methylsulfonyl-1,3-thiazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24968944
3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 59829345
N-methyl-5-[7-methyl-6-(3-methylsulfanylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 143694961
[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 59829336
N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829279
N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
CID 59829270
5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]pyridin-2-amine
CID 67514428
5-[7-methyl-4-morpholin-4-yl-6-(6-thiomorpholin-4-yl-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 143695009
2-[3-(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)phenoxy]ethanol
CID 86624291
(2S)-N-[3-(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)phenyl]-2-hydroxypropanamide
CID 86624248

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 123210737) is 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine is Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc4[nH+]c[nH]c4c3)nc12.
What is the InChIKey of 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is OTDJKLQPVUVGPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N6O3S2/c1-14-19-21(34-20(14)15-4-3-5-17(10-15)35(2,31)32)24(30-6-8-33-9-7-30)29-22(28-19)16-11-18-23(25-12-16)27-13-26-18/h3-5,10-13H,6-9H2,1-2H3,(H,25,26,27)/p+1.
What are the key properties of 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 507.62 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazo[4,5-b]pyridin-3-ium-6-yl)-7-methyl-6-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 123210737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).