1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione

C21H17ClFN7O2 — CID 129250002

IUPAC1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H17ClFN7O2/c1-28-17-18(27-20(28)26-11-6-7-16(23)24-9-11)29(2)21(32)30(19(17)31)10-12-8-13-14(22)4-3-5-15(13)25-12/h3-9,25H,10H2,1-2H3,(H,26,27)
InChIKeyOXNQLQLLAYINPX-UHFFFAOYSA-N
MW453.87 g/mol
LogP2.89
Rot. Bonds4

About 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129250002) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129250002
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H17ClFN7O2/c1-28-17-18(27-20(28)26-11-6-7-16(23)24-9-11)29(2)21(32)30(19(17)31)10-12-8-13-14(22)4-3-5-15(13)25-12/h3-9,25H,10H2,1-2H3,(H,26,27)
InChIKeyOXNQLQLLAYINPX-UHFFFAOYSA-N
XLogP2.89
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione (CID 129250002) is 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione is Cn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is OXNQLQLLAYINPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-28-17-18(27-20(28)26-11-6-7-16(23)24-9-11)29(2)21(32)30(19(17)31)10-12-8-13-14(22)4-3-5-15(13)25-12/h3-9,25H,10H2,1-2H3,(H,26,27).
What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 453.87 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).