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

C22H28N8O2S — CID 135129213

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

dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (PubChem CID 135129213) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.

Molecular Properties

• Compound Name: dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
• PubChem CID: 135129213
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
• SMILES: CN(C)C(O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C22H28N8O2S/c1-28(2)21(31)14-10-18(33-13-14)26-22-25-17-4-7-30(16-11-23-29(3)12-16)19(17)20(27-22)24-15-5-8-32-9-6-15/h4,7,10-13,15,21,31H,5-6,8-9H2,1-3H3,(H2,24,25,26,27)
• InChIKey: AVJIKGZRQNGSIO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 105.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.10
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 dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?

The IUPAC name of dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (CID 135129213) is dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.

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

The canonical SMILES for dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is CN(C)C(O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1.

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

The InChIKey is AVJIKGZRQNGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-28(2)21(31)14-10-18(33-13-14)26-22-25-17-4-7-30(16-11-23-29(3)12-16)19(17)20(27-22)24-15-5-8-32-9-6-15/h4,7,10-13,15,21,31H,5-6,8-9H2,1-3H3,(H2,24,25,26,27).

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

dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol has a molecular weight of 468.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is sourced from PubChem (CID 135129213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).