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

C17H25N5S — CID 143780058

IUPAC4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCNC[C@H]1CN(c2nc(N)nc3c4c(sc23)CCCC4)C[C@H]1C
InChIInChI=1S/C17H25N5S/c1-10-8-22(9-11(10)7-19-2)16-15-14(20-17(18)21-16)12-5-3-4-6-13(12)23-15/h10-11,19H,3-9H2,1-2H3,(H2,18,20,21)/t10-,11+/m1/s1
InChIKeySWQRKANYTRBVLD-MNOVXSKESA-N
MW331.49 g/mol
LogP2.44
Rot. Bonds3

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

4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 143780058) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID143780058
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCNC[C@H]1CN(c2nc(N)nc3c4c(sc23)CCCC4)C[C@H]1C
InChIInChI=1S/C17H25N5S/c1-10-8-22(9-11(10)7-19-2)16-15-14(20-17(18)21-16)12-5-3-4-6-13(12)23-15/h10-11,19H,3-9H2,1-2H3,(H2,18,20,21)/t10-,11+/m1/s1
InChIKeySWQRKANYTRBVLD-MNOVXSKESA-N
XLogP2.44
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)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-[(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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
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-[(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
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-[(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
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-[(3S)-3-aminopyrrolidin-1-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922871
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 44513554
4-[3-methyl-3-(methylamino)azetidin-1-yl]-6,7,8,9-tetrahydro-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 42603142
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 82065571
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 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) is 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CNC[C@H]1CN(c2nc(N)nc3c4c(sc23)CCCC4)C[C@H]1C.
What is the InChIKey of 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is SWQRKANYTRBVLD-MNOVXSKESA-N. The full InChI is InChI=1S/C17H25N5S/c1-10-8-22(9-11(10)7-19-2)16-15-14(20-17(18)21-16)12-5-3-4-6-13(12)23-15/h10-11,19H,3-9H2,1-2H3,(H2,18,20,21)/t10-,11+/m1/s1.
What are the key properties of 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 331.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 143780058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).