2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C31H43N9OS — CID 178104703

About 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178104703) has the molecular formula C31H43N9OS and a molecular weight of 589.81 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178104703
• Molecular Formula: C31H43N9OS
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.33
• IUPAC Name: 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• SMILES: [H]/N=C/c1c(NCC2CCCN2C)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCCC1
• InChI: InChI=1S/C31H43N9OS/c1-4-6-13-21-26(38-41-27(21)25-22(17-32)28(34)42-24(25)11-5-2)30-36-29(35-19-20-12-10-14-39(20)3)23(18-33)31(37-30)40-15-8-7-9-16-40/h18,20,33H,4-16,19,34H2,1-3H3,(H,35,36,37)/b33-18+
• InChIKey: HYHVEPVICCACOH-DPNNOFEESA-N
• XLogP: 6.10
• TPSA: 143.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178104703) is 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is [H]/N=C/c1c(NCC2CCCN2C)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCCC1.

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

The InChIKey is HYHVEPVICCACOH-DPNNOFEESA-N. The full InChI is InChI=1S/C31H43N9OS/c1-4-6-13-21-26(38-41-27(21)25-22(17-32)28(34)42-24(25)11-5-2)30-36-29(35-19-20-12-10-14-39(20)3)23(18-33)31(37-30)40-15-8-7-9-16-40/h18,20,33H,4-16,19,34H2,1-3H3,(H,35,36,37)/b33-18+.

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

2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 589.81 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-butyl-3-[5-methanimidoyl-4-[(1-methylpyrrolidin-2-yl)methylamino]-6-piperidin-1-ylpyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178104703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).