2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C26H39N9OS2 — CID 178106659

About 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178106659) has the molecular formula C26H39N9OS2 and a molecular weight of 557.79 g/mol. Its IUPAC name is 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178106659
• Molecular Formula: C26H39N9OS2
• Molecular Weight: 557.79 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• SMILES: CCCCc1c(-c2nc(SC)c(N)c(N(N)C(C)C(C)N(C)C)n2)noc1-c1c(CCC)sc(N)c1C#N
• InChI: InChI=1S/C26H39N9OS2/c1-8-10-12-16-21(33-36-22(16)19-17(13-27)23(29)38-18(19)11-9-2)24-31-25(20(28)26(32-24)37-7)35(30)15(4)14(3)34(5)6/h14-15H,8-12,28-30H2,1-7H3
• InChIKey: HJZFZSOPQNRPHC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 160.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178106659) is 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCCc1c(-c2nc(SC)c(N)c(N(N)C(C)C(C)N(C)C)n2)noc1-c1c(CCC)sc(N)c1C#N.

What is the InChIKey of 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The InChIKey is HJZFZSOPQNRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9OS2/c1-8-10-12-16-21(33-36-22(16)19-17(13-27)23(29)38-18(19)11-9-2)24-31-25(20(28)26(32-24)37-7)35(30)15(4)14(3)34(5)6/h14-15H,8-12,28-30H2,1-7H3.

What are the key properties of 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 557.79 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).