4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C16H23N5S — CID 25224718

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN(C)[C@@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1
InChIInChI=1S/C16H23N5S/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14/h10H,3-9H2,1-2H3,(H2,17,18,19)/t10-/m1/s1
InChIKeyDBLCMJHTJYCQSY-SNVBAGLBSA-N
MW317.46 g/mol
LogP2.29
Rot. Bonds2

About 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 25224718) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID25224718
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN(C)[C@@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1
InChIInChI=1S/C16H23N5S/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14/h10H,3-9H2,1-2H3,(H2,17,18,19)/t10-/m1/s1
InChIKeyDBLCMJHTJYCQSY-SNVBAGLBSA-N
XLogP2.29
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67774029
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67772064
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224539
4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 143780058
6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid
CID 67771925
4-[(3S)-3-aminopyrrolidin-1-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922871
6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25074119
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68921636
4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 66562894
6-[3-(dimethylamino)piperidin-1-yl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80833498
5-(3,4-difluorophenyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
CID 69026056
4-[(3S)-3-(dimethylamino)piperidin-1-yl]-8-methyl-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 143609927

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 25224718) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN(C)[C@@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is DBLCMJHTJYCQSY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23N5S/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14/h10H,3-9H2,1-2H3,(H2,17,18,19)/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 317.46 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 25224718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).