(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H22N6S — CID 9283280

IUPAC(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(N4CCN(c5ncccn5)CC4)c23)C1
InChIInChI=1S/C19H22N6S/c1-13-3-4-14-15(11-13)26-18-16(14)17(22-12-23-18)24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1
InChIKeyLEUUAGXVMCYOMY-CYBMUJFWSA-N
MW366.49 g/mol
LogP2.93
Rot. Bonds2

About (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9283280) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9283280
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(N4CCN(c5ncccn5)CC4)c23)C1
InChIInChI=1S/C19H22N6S/c1-13-3-4-14-15(11-13)26-18-16(14)17(22-12-23-18)24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1
InChIKeyLEUUAGXVMCYOMY-CYBMUJFWSA-N
XLogP2.93
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16590070
(6R)-6-methyl-4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7317836
(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168076
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 23931730
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2918414
6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2919379
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-[4-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 6986376

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9283280) is (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@@H]1CCc2c(sc3ncnc(N4CCN(c5ncccn5)CC4)c23)C1.
What is the InChIKey of (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is LEUUAGXVMCYOMY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6S/c1-13-3-4-14-15(11-13)26-18-16(14)17(22-12-23-18)24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 366.49 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).