2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine

C28H26ClN9O2 — CID 167180569

About 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine

2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine (PubChem CID 167180569) has the molecular formula C28H26ClN9O2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine.

Molecular Properties

• Compound Name: 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine
• PubChem CID: 167180569
• Molecular Formula: C28H26ClN9O2
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine
• SMILES: NC1=CC=CC(Cl)=NC12CCCN(c1cnc(-c3ccc4c(c3)OCO4)cc1Cn1cnc3c(N)ncnc31)C2
• InChI: InChI=1S/C28H26ClN9O2/c29-24-4-1-3-23(30)28(36-24)7-2-8-37(13-28)20-11-32-19(17-5-6-21-22(10-17)40-16-39-21)9-18(20)12-38-15-35-25-26(31)33-14-34-27(25)38/h1,3-6,9-11,14-15H,2,7-8,12-13,16,30H2,(H2,31,33,34)
• InChIKey: HSNRBWPJBXXTLX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 142.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine?

The IUPAC name of 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine (CID 167180569) is 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine.

What is the SMILES notation for 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine?

The canonical SMILES for 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine is NC1=CC=CC(Cl)=NC12CCCN(c1cnc(-c3ccc4c(c3)OCO4)cc1Cn1cnc3c(N)ncnc31)C2.

What is the InChIKey of 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine?

The InChIKey is HSNRBWPJBXXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN9O2/c29-24-4-1-3-23(30)28(36-24)7-2-8-37(13-28)20-11-32-19(17-5-6-21-22(10-17)40-16-39-21)9-18(20)12-38-15-35-25-26(31)33-14-34-27(25)38/h1,3-6,9-11,14-15H,2,7-8,12-13,16,30H2,(H2,31,33,34).

What are the key properties of 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine?

2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine has a molecular weight of 556.03 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-aminopurin-9-yl)methyl]-6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-8-chloro-2,7-diazaspiro[5.6]dodeca-7,9,11-trien-12-amine is sourced from PubChem (CID 167180569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).