(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate

C25H26FN5O3S — CID 91448632

About (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (PubChem CID 91448632) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
• PubChem CID: 91448632
• Molecular Formula: C25H26FN5O3S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.17
• IUPAC Name: (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
• SMILES: NC(=O)C1(OC(=O)c2cccc3sc(-c4nc(NCCCC5CCNCC5)ncc4F)cc23)C=C1
• InChI: InChI=1S/C25H26FN5O3S/c26-18-14-30-24(29-10-2-3-15-6-11-28-12-7-15)31-21(18)20-13-17-16(4-1-5-19(17)35-20)22(32)34-25(8-9-25)23(27)33/h1,4-5,8-9,13-15,28H,2-3,6-7,10-12H2,(H2,27,33)(H,29,30,31)
• InChIKey: NJLSYXOXQYDVTF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?

The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (CID 91448632) is (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.

What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?

The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is NC(=O)C1(OC(=O)c2cccc3sc(-c4nc(NCCCC5CCNCC5)ncc4F)cc23)C=C1.

What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?

The InChIKey is NJLSYXOXQYDVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c26-18-14-30-24(29-10-2-3-15-6-11-28-12-7-15)31-21(18)20-13-17-16(4-1-5-19(17)35-20)22(32)34-25(8-9-25)23(27)33/h1,4-5,8-9,13-15,28H,2-3,6-7,10-12H2,(H2,27,33)(H,29,30,31).

What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?

(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 91448632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).