1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine

C16H18N6S — CID 122154377

IUPAC1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
SMILESCn1nc(N)c2c1CN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C16H18N6S/c1-21-11-7-22(6-10(11)14(17)20-21)15-13-9-4-2-3-5-12(9)23-16(13)19-8-18-15/h8H,2-7H2,1H3,(H2,17,20)
InChIKeyOZCVUNZQMXXPJD-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.41
Rot. Bonds1

About 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine

1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine (PubChem CID 122154377) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
PubChem CID122154377
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
SMILESCn1nc(N)c2c1CN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C16H18N6S/c1-21-11-7-22(6-10(11)14(17)20-21)15-13-9-4-2-3-5-12(9)23-16(13)19-8-18-15/h8H,2-7H2,1H3,(H2,17,20)
InChIKeyOZCVUNZQMXXPJD-UHFFFAOYSA-N
XLogP2.41
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine with MolForge

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Related Compounds

3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
12-(5-bromo-1,3-dihydroisoindol-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133471683
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 18095922
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168074
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133315625
N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
CID 17422043

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The IUPAC name of 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine (CID 122154377) is 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The canonical SMILES for 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine is Cn1nc(N)c2c1CN(c1ncnc3sc4c(c13)CCCC4)C2.
What is the InChIKey of 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The InChIKey is OZCVUNZQMXXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-21-11-7-22(6-10(11)14(17)20-21)15-13-9-4-2-3-5-12(9)23-16(13)19-8-18-15/h8H,2-7H2,1H3,(H2,17,20).
What are the key properties of 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine has a molecular weight of 326.43 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine is sourced from PubChem (CID 122154377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).