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

C17H21F2N5S — CID 66562894

IUPAC4-[(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
SMILESCN1C[C@@H]2CN(c3nc(N)nc4c5c(sc34)CCC(F)(F)C5)C[C@@H]2C1
InChIInChI=1S/C17H21F2N5S/c1-23-5-9-7-24(8-10(9)6-23)15-14-13(21-16(20)22-15)11-4-17(18,19)3-2-12(11)25-14/h9-10H,2-8H2,1H3,(H2,20,21,22)/t9-,10+
InChIKeyZEONGBPLRISLNY-AOOOYVTPSA-N
MW365.45 g/mol
LogP2.40
Rot. Bonds1

About 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

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 (PubChem CID 66562894) has the molecular formula C17H21F2N5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID66562894
Molecular FormulaC17H21F2N5S
Molecular Weight365.45 g/mol
Exact Mass365.15
IUPAC Name4-[(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
SMILESCN1C[C@@H]2CN(c3nc(N)nc4c5c(sc34)CCC(F)(F)C5)C[C@@H]2C1
InChIInChI=1S/C17H21F2N5S/c1-23-5-9-7-24(8-10(9)6-23)15-14-13(21-16(20)22-15)11-4-17(18,19)3-2-12(11)25-14/h9-10H,2-8H2,1H3,(H2,20,21,22)/t9-,10+
InChIKeyZEONGBPLRISLNY-AOOOYVTPSA-N
XLogP2.40
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[(3S)-3-aminopyrrolidin-1-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922871
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-(1,4-diazepan-1-yl)-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 68922996
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
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
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
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
6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-cyclopropylpyrimidine-2,4-diamine
CID 67157420
5-cyclopropyl-6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyrimidine-2,4-diamine
CID 67156514
8-tert-butyl-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 67950680
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@@H]2CN(c3nc(N)nc4c5c(sc34)CCC(F)(F)C5)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZEONGBPLRISLNY-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H21F2N5S/c1-23-5-9-7-24(8-10(9)6-23)15-14-13(21-16(20)22-15)11-4-17(18,19)3-2-12(11)25-14/h9-10H,2-8H2,1H3,(H2,20,21,22)/t9-,10+.
What are the key properties of 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?
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 has a molecular weight of 365.45 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).