[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone

C26H34N8O3 — CID 123308229

About [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone

[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 123308229) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone.

Molecular Properties

• Compound Name: [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone
• PubChem CID: 123308229
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone
• SMILES: CN(C)C(O)c1cc2cnc(Nc3ccc(C(=O)N4C5CNCC4COC5)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C26H34N8O3/c1-32(2)25(36)21-9-17-11-29-26(31-23(17)34(21)18-5-3-4-6-18)30-22-8-7-16(10-28-22)24(35)33-19-12-27-13-20(33)15-37-14-19/h7-11,18-20,25,27,36H,3-6,12-15H2,1-2H3,(H,28,29,30,31)
• InChIKey: VPIQHGOMBSEMTF-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone?

The IUPAC name of [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone (CID 123308229) is [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone.

What is the SMILES notation for [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone?

The canonical SMILES for [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone is CN(C)C(O)c1cc2cnc(Nc3ccc(C(=O)N4C5CNCC4COC5)cn3)nc2n1C1CCCC1.

What is the InChIKey of [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone?

The InChIKey is VPIQHGOMBSEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-32(2)25(36)21-9-17-11-29-26(31-23(17)34(21)18-5-3-4-6-18)30-22-8-7-16(10-28-22)24(35)33-19-12-27-13-20(33)15-37-14-19/h7-11,18-20,25,27,36H,3-6,12-15H2,1-2H3,(H,28,29,30,31).

What are the key properties of [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone?

[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 506.61 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 123308229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).