1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol

C24H29N7OS — CID 90332593

About 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol

1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 90332593) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol
• PubChem CID: 90332593
• Molecular Formula: C24H29N7OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.22
• IUPAC Name: 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol
• SMILES: CC(C)(O)CNc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1
• InChI: InChI=1S/C24H29N7OS/c1-24(2,32)14-27-23-29-21(20-22(30-23)31(15-28-20)18-5-3-4-6-18)26-12-16-7-8-19(25-11-16)17-9-10-33-13-17/h7-11,13,15,18,32H,3-6,12,14H2,1-2H3,(H2,26,27,29,30)
• InChIKey: MGFWGRLLDDGBOF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol (CID 90332593) is 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol is CC(C)(O)CNc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1.

What is the InChIKey of 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol?

The InChIKey is MGFWGRLLDDGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-24(2,32)14-27-23-29-21(20-22(30-23)31(15-28-20)18-5-3-4-6-18)26-12-16-7-8-19(25-11-16)17-9-10-33-13-17/h7-11,13,15,18,32H,3-6,12,14H2,1-2H3,(H2,26,27,29,30).

What are the key properties of 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol?

1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 463.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 90332593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).