2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C20H17ClFN7OS — CID 176867054

About 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176867054) has the molecular formula C20H17ClFN7OS and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 176867054
• Molecular Formula: C20H17ClFN7OS
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.09
• IUPAC Name: 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: O=S1CCc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc(Nc3ccnc(F)c3)c21
• InChI: InChI=1S/C20H17ClFN7OS/c21-13-10-24-18(25-11-13)12-2-6-29(7-3-12)20-27-15-4-8-31(30)17(15)19(28-20)26-14-1-5-23-16(22)9-14/h1-2,5,9-11H,3-4,6-8H2,(H,23,26,27,28)
• InChIKey: PPIWWRVCHVJTEM-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 96.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176867054) is 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc(Nc3ccnc(F)c3)c21.

What is the InChIKey of 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is PPIWWRVCHVJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7OS/c21-13-10-24-18(25-11-13)12-2-6-29(7-3-12)20-27-15-4-8-31(30)17(15)19(28-20)26-14-1-5-23-16(22)9-14/h1-2,5,9-11H,3-4,6-8H2,(H,23,26,27,28).

What are the key properties of 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 457.92 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-fluoro-4-pyridinyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176867054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).