2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one

C18H18Cl2N6O — CID 24784639

About 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one

2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one (PubChem CID 24784639) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one.

Molecular Properties

• Compound Name: 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one
• PubChem CID: 24784639
• Molecular Formula: C18H18Cl2N6O
• Molecular Weight: 405.29 g/mol
• Exact Mass: 404.09
• IUPAC Name: 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one
• SMILES: CCC#CCn1c(=O)n(Cc2ncc(C)c(Cl)c2C)c2nc(N)nc(Cl)c21
• InChI: InChI=1S/C18H18Cl2N6O/c1-4-5-6-7-25-14-15(20)23-17(21)24-16(14)26(18(25)27)9-12-11(3)13(19)10(2)8-22-12/h8H,4,7,9H2,1-3H3,(H2,21,23,24)
• InChIKey: FXFRHSRWBMRLRW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 91.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.29
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one?

The IUPAC name of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one (CID 24784639) is 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one.

What is the SMILES notation for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one?

The canonical SMILES for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one is CCC#CCn1c(=O)n(Cc2ncc(C)c(Cl)c2C)c2nc(N)nc(Cl)c21.

What is the InChIKey of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one?

The InChIKey is FXFRHSRWBMRLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O/c1-4-5-6-7-25-14-15(20)23-17(21)24-16(14)26(18(25)27)9-12-11(3)13(19)10(2)8-22-12/h8H,4,7,9H2,1-3H3,(H2,21,23,24).

What are the key properties of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one?

2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one has a molecular weight of 405.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one is sourced from PubChem (CID 24784639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).