(2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol

C22H25F2N7O3S — CID 145257182

About (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol

(2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (PubChem CID 145257182) has the molecular formula C22H25F2N7O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.

Molecular Properties

• Compound Name: (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
• PubChem CID: 145257182
• Molecular Formula: C22H25F2N7O3S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.17
• IUPAC Name: (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(O)NCC(F)F)cs4)nc(OC4CCOCC4)c32)cn1
• InChI: InChI=1S/C22H25F2N7O3S/c1-30-11-14(9-26-30)31-5-2-16-19(31)21(34-15-3-6-33-7-4-15)29-22(27-16)28-18-8-13(12-35-18)20(32)25-10-17(23)24/h2,5,8-9,11-12,15,17,20,25,32H,3-4,6-7,10H2,1H3,(H,27,28,29)
• InChIKey: FSGOGBKZZKOBPY-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 111.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?

The IUPAC name of (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (CID 145257182) is (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.

What is the SMILES notation for (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?

The canonical SMILES for (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is Cn1cc(-n2ccc3nc(Nc4cc(C(O)NCC(F)F)cs4)nc(OC4CCOCC4)c32)cn1.

What is the InChIKey of (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?

The InChIKey is FSGOGBKZZKOBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3S/c1-30-11-14(9-26-30)31-5-2-16-19(31)21(34-15-3-6-33-7-4-15)29-22(27-16)28-18-8-13(12-35-18)20(32)25-10-17(23)24/h2,5,8-9,11-12,15,17,20,25,32H,3-4,6-7,10H2,1H3,(H,27,28,29).

What are the key properties of (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?

(2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol has a molecular weight of 505.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is sourced from PubChem (CID 145257182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).