[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

C17H24N8OS — CID 138380292

IUPAC[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1nsnc1C(=O)N1CC2CN(c3nccc(N)n3)CC2(CN(C)C)C1
InChIInChI=1S/C17H24N8OS/c1-11-14(22-27-21-11)15(26)24-6-12-7-25(16-19-5-4-13(18)20-16)10-17(12,9-24)8-23(2)3/h4-5,12H,6-10H2,1-3H3,(H2,18,19,20)
InChIKeySEGNQZDFWSAWNW-UHFFFAOYSA-N
MW388.50 g/mol
LogP0.36
Rot. Bonds4

About [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (PubChem CID 138380292) has the molecular formula C17H24N8OS and a molecular weight of 388.50 g/mol. Its IUPAC name is [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
PubChem CID138380292
Molecular FormulaC17H24N8OS
Molecular Weight388.50 g/mol
Exact Mass388.18
IUPAC Name[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1nsnc1C(=O)N1CC2CN(c3nccc(N)n3)CC2(CN(C)C)C1
InChIInChI=1S/C17H24N8OS/c1-11-14(22-27-21-11)15(26)24-6-12-7-25(16-19-5-4-13(18)20-16)10-17(12,9-24)8-23(2)3/h4-5,12H,6-10H2,1-3H3,(H2,18,19,20)
InChIKeySEGNQZDFWSAWNW-UHFFFAOYSA-N
XLogP0.36
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (CID 138380292) is [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is Cc1nsnc1C(=O)N1CC2CN(c3nccc(N)n3)CC2(CN(C)C)C1.
What is the InChIKey of [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is SEGNQZDFWSAWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8OS/c1-11-14(22-27-21-11)15(26)24-6-12-7-25(16-19-5-4-13(18)20-16)10-17(12,9-24)8-23(2)3/h4-5,12H,6-10H2,1-3H3,(H2,18,19,20).
What are the key properties of [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
[2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 388.50 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminopyrimidin-2-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 138380292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).