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

C27H39N9OS2 — CID 178105266

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

2-amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178105266) has the molecular formula C27H39N9OS2 and a molecular weight of 569.81 g/mol. Its IUPAC name is 2-amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]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-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178105266
• Molecular Formula: C27H39N9OS2
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.27
• IUPAC Name: 2-amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]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)C3CCCN3C)n2)noc1-c1c(CCC)sc(N)c1C#N
• InChI: InChI=1S/C27H39N9OS2/c1-6-8-11-16-22(34-37-23(16)20-17(14-28)24(30)39-19(20)10-7-2)25-32-26(21(29)27(33-25)38-5)36(31)15(3)18-12-9-13-35(18)4/h15,18H,6-13,29-31H2,1-5H3
• InChIKey: DSMUEYGVCPGROP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 160.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	5.08
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-[1-(1-methylpyrrolidin-2-yl)ethyl]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-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178105266) is 2-amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]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-[1-(1-methylpyrrolidin-2-yl)ethyl]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-[1-(1-methylpyrrolidin-2-yl)ethyl]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)C3CCCN3C)n2)noc1-c1c(CCC)sc(N)c1C#N.

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

The InChIKey is DSMUEYGVCPGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9OS2/c1-6-8-11-16-22(34-37-23(16)20-17(14-28)24(30)39-19(20)10-7-2)25-32-26(21(29)27(33-25)38-5)36(31)15(3)18-12-9-13-35(18)4/h15,18H,6-13,29-31H2,1-5H3.

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

2-amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 569.81 g/mol, XLogP of 5.08, 11 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-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178105266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).