2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol

C₄₃H₅₀ClN₁₁O — CID 159770300

About 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol

2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol (PubChem CID 159770300) has the molecular formula C₄₃H₅₀ClN₁₁O and a molecular weight of 772.40 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
• PubChem CID: 159770300
• Molecular Formula: C₄₃H₅₀ClN₁₁O
• Molecular Weight: 772.40 g/mol
• Exact Mass: 771.39
• IUPAC Name: 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
• SMILES: Clc1nc(Nc2ccc3c(c2)CCC3)c2ncn(C3CCCC3)c2n1.OC1CCCN(c2nc(Nc3ccc4c(c3)CCC4)c3ncn(C4CCCC4)c3n2)C1
• InChI: InChI=1S/C24H30N6O.C19H20ClN5/c31-20-9-4-12-29(14-20)24-27-22(26-18-11-10-16-5-3-6-17(16)13-18)21-23(28-24)30(15-25-21)19-7-1-2-8-19;20-19-23-17(22-14-9-8-12-4-3-5-13(12)10-14)16-18(24-19)25(11-21-16)15-6-1-2-7-15/h10-11,13,15,19-20,31H,1-9,12,14H2,(H,26,27,28);8-11,15H,1-7H2,(H,22,23,24)
• InChIKey: NGAIZRIVHFWYAN-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.40
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?

The IUPAC name of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol (CID 159770300) is 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol.

What is the SMILES notation for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?

The canonical SMILES for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol is Clc1nc(Nc2ccc3c(c2)CCC3)c2ncn(C3CCCC3)c2n1.OC1CCCN(c2nc(Nc3ccc4c(c3)CCC4)c3ncn(C4CCCC4)c3n2)C1.

What is the InChIKey of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?

The InChIKey is NGAIZRIVHFWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.C19H20ClN5/c31-20-9-4-12-29(14-20)24-27-22(26-18-11-10-16-5-3-6-17(16)13-18)21-23(28-24)30(15-25-21)19-7-1-2-8-19;20-19-23-17(22-14-9-8-12-4-3-5-13(12)10-14)16-18(24-19)25(11-21-16)15-6-1-2-7-15/h10-11,13,15,19-20,31H,1-9,12,14H2,(H,26,27,28);8-11,15H,1-7H2,(H,22,23,24).

What are the key properties of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?

2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol has a molecular weight of 772.40 g/mol, XLogP of 8.96, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol is sourced from PubChem (CID 159770300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159770300 — identifiers, structure, computed properties (public domain)

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