2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide

C34H46N10OS — CID 178107453

About 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide

2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide (PubChem CID 178107453) has the molecular formula C34H46N10OS and a molecular weight of 642.88 g/mol. Its IUPAC name is 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide.

Molecular Properties

• Compound Name: 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide
• PubChem CID: 178107453
• Molecular Formula: C34H46N10OS
• Molecular Weight: 642.88 g/mol
• Exact Mass: 642.36
• IUPAC Name: 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide
• SMILES: [H]/N=C(\C#N)c1c(NCC2CCCN2CC)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCC(C)C1
• InChI: InChI=1S/C34H46N10OS/c1-5-8-14-23-29(42-45-30(23)27-24(17-35)31(38)46-26(27)11-6-2)33-40-32(39-19-22-13-10-15-43(22)7-3)28(25(37)18-36)34(41-33)44-16-9-12-21(4)20-44/h21-22,37H,5-16,19-20,38H2,1-4H3,(H,39,40,41)/b37-25+
• InChIKey: QDZUNCQKMHLTLI-AUGOTPMTSA-N
• XLogP: 6.63
• TPSA: 167.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.88
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide?

The IUPAC name of 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide (CID 178107453) is 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide.

What is the SMILES notation for 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide?

The canonical SMILES for 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide is [H]/N=C(\C#N)c1c(NCC2CCCN2CC)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCC(C)C1.

What is the InChIKey of 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide?

The InChIKey is QDZUNCQKMHLTLI-AUGOTPMTSA-N. The full InChI is InChI=1S/C34H46N10OS/c1-5-8-14-23-29(42-45-30(23)27-24(17-35)31(38)46-26(27)11-6-2)33-40-32(39-19-22-13-10-15-43(22)7-3)28(25(37)18-36)34(41-33)44-16-9-12-21(4)20-44/h21-22,37H,5-16,19-20,38H2,1-4H3,(H,39,40,41)/b37-25+.

What are the key properties of 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide?

2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide has a molecular weight of 642.88 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidoyl cyanide is sourced from PubChem (CID 178107453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).