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

C22H24N6O2S — CID 176868466

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

2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176868466) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 176868466
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: C#Cc1cnc(C2=CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc1
• InChI: InChI=1S/C22H24N6O2S/c1-2-15-13-23-20(24-14-15)16-3-8-28(9-4-16)22-26-18-7-12-31(29)19(18)21(27-22)25-17-5-10-30-11-6-17/h1,3,13-14,17H,4-12H2,(H,25,26,27)
• InChIKey: UCCCMVOPBGDWJT-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 93.13 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	436.54
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176868466) is 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C#Cc1cnc(C2=CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc1.

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

The InChIKey is UCCCMVOPBGDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-2-15-13-23-20(24-14-15)16-3-8-28(9-4-16)22-26-18-7-12-31(29)19(18)21(27-22)25-17-5-10-30-11-6-17/h1,3,13-14,17H,4-12H2,(H,25,26,27).

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

2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 436.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176868466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).