5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

C27H36FN7O2S — CID 130203465

About 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 130203465) has the molecular formula C27H36FN7O2S and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 130203465
• Molecular Formula: C27H36FN7O2S
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.26
• IUPAC Name: 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1sc2cnc(N(N)c3ncc(N4CCCOCCNCC4)cc3F)cc2c1C1CCCC1
• InChI: InChI=1S/C27H36FN7O2S/c1-33(2)27(36)25-24(18-6-3-4-7-18)20-15-23(31-17-22(20)38-25)35(29)26-21(28)14-19(16-32-26)34-10-5-12-37-13-9-30-8-11-34/h14-18,30H,3-13,29H2,1-2H3
• InChIKey: CTBSCBWXAGETTO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (CID 130203465) is 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is CN(C)C(=O)c1sc2cnc(N(N)c3ncc(N4CCCOCCNCC4)cc3F)cc2c1C1CCCC1.

What is the InChIKey of 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is CTBSCBWXAGETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O2S/c1-33(2)27(36)25-24(18-6-3-4-7-18)20-15-23(31-17-22(20)38-25)35(29)26-21(28)14-19(16-32-26)34-10-5-12-37-13-9-30-8-11-34/h14-18,30H,3-13,29H2,1-2H3.

What are the key properties of 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[3-fluoro-5-(1,4,7-oxadiazecan-7-yl)-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 130203465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).