2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde

C24H29N7O2S — CID 130422229

About 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde

2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde (PubChem CID 130422229) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde
• PubChem CID: 130422229
• Molecular Formula: C24H29N7O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.21
• IUPAC Name: 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde
• SMILES: O=CN1CC(O)C1c1sc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c1C1CCCC1
• InChI: InChI=1S/C24H29N7O2S/c32-14-31-13-17(33)22(31)23-20(15-3-1-2-4-15)21-18(34-23)12-27-24(29-21)28-19-6-5-16(11-26-19)30-9-7-25-8-10-30/h5-6,11-12,14-15,17,22,25,33H,1-4,7-10,13H2,(H,26,27,28,29)
• InChIKey: RSBZYLAFNOOLHH-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde?

The IUPAC name of 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde (CID 130422229) is 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde.

What is the SMILES notation for 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde?

The canonical SMILES for 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde is O=CN1CC(O)C1c1sc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c1C1CCCC1.

What is the InChIKey of 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde?

The InChIKey is RSBZYLAFNOOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c32-14-31-13-17(33)22(31)23-20(15-3-1-2-4-15)21-18(34-23)12-27-24(29-21)28-19-6-5-16(11-26-19)30-9-7-25-8-10-30/h5-6,11-12,14-15,17,22,25,33H,1-4,7-10,13H2,(H,26,27,28,29).

What are the key properties of 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde?

2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde has a molecular weight of 479.61 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidin-6-yl]-3-hydroxyazetidine-1-carbaldehyde is sourced from PubChem (CID 130422229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).