(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H28N5OS+ — CID 9282535

IUPAC(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC[NH+]4CCOCC4)c23)C1
InChIInChI=1S/C22H27N5OS/c1-15-4-5-17-18(13-15)29-22-19(17)21(24-7-8-27-9-11-28-12-10-27)25-20(26-22)16-3-2-6-23-14-16/h2-3,6,14-15H,4-5,7-13H2,1H3,(H,24,25,26)/p+1/t15-/m0/s1
InChIKeyOUAGXBUKPBEQOJ-HNNXBMFYSA-O
MW410.57 g/mol
LogP2.21
Rot. Bonds5

About (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 9282535) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID9282535
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Name(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC[NH+]4CCOCC4)c23)C1
InChIInChI=1S/C22H27N5OS/c1-15-4-5-17-18(13-15)29-22-19(17)21(24-7-8-27-9-11-28-12-10-27)25-20(26-22)16-3-2-6-23-14-16/h2-3,6,14-15H,4-5,7-13H2,1H3,(H,24,25,26)/p+1/t15-/m0/s1
InChIKeyOUAGXBUKPBEQOJ-HNNXBMFYSA-O
XLogP2.21
TPSA64.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 9280748
N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9024985
(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9111864
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 41023542
N-[2-(oxolan-2-ylmethoxy)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133314946
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133325293
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
N-[2-(cyclohexen-1-yl)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963526

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 9282535) is (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC[NH+]4CCOCC4)c23)C1.
What is the InChIKey of (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OUAGXBUKPBEQOJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H27N5OS/c1-15-4-5-17-18(13-15)29-22-19(17)21(24-7-8-27-9-11-28-12-10-27)25-20(26-22)16-3-2-6-23-14-16/h2-3,6,14-15H,4-5,7-13H2,1H3,(H,24,25,26)/p+1/t15-/m0/s1.
What are the key properties of (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.57 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9282535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).