(3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C23H27N5O2S — CID 163180006

About (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

(3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 163180006) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

• Compound Name: (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
• PubChem CID: 163180006
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
• SMILES: CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C23H27N5O2S/c1-28(2)16-7-5-15(6-8-16)12-25-18-13-29-22-19(14-30-21(18)22)27-23-24-10-9-17(26-23)20-4-3-11-31-20/h3-11,18-19,21-22,25H,12-14H2,1-2H3,(H,24,26,27)/t18-,19+,21-,22+/m1/s1
• InChIKey: YSWMHCNDMWDLJN-KIZRIRGWSA-N
• XLogP: 3.01
• TPSA: 71.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?

The IUPAC name of (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 163180006) is (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

What is the SMILES notation for (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?

The canonical SMILES for (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)cc1.

What is the InChIKey of (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?

The InChIKey is YSWMHCNDMWDLJN-KIZRIRGWSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-28(2)16-7-5-15(6-8-16)12-25-18-13-29-22-19(14-30-21(18)22)27-23-24-10-9-17(26-23)20-4-3-11-31-20/h3-11,18-19,21-22,25H,12-14H2,1-2H3,(H,24,26,27)/t18-,19+,21-,22+/m1/s1.

What are the key properties of (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?

(3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 437.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 163180006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).