2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine

C20H17Cl2N7 — CID 165135056

IUPAC2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine
SMILES[H]/N=c1\n(C)c2c(C#CC)nc(Cl)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C20H17Cl2N7/c1-4-5-14-16-18(26-19(22)24-14)29(20(23)28(16)3)10-12-6-8-13(9-7-12)17-25-15(21)11-27(17)2/h6-9,11,23H,10H2,1-3H3/b23-20+
InChIKeyHBMLCVQMUSBAIS-BSYVCWPDSA-N
MW426.31 g/mol
LogP3.38
Rot. Bonds3

About 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine

2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine (PubChem CID 165135056) has the molecular formula C20H17Cl2N7 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine.

Molecular Properties

Compound Name2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine
PubChem CID165135056
Molecular FormulaC20H17Cl2N7
Molecular Weight426.31 g/mol
Exact Mass425.09
IUPAC Name2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine
SMILES[H]/N=c1\n(C)c2c(C#CC)nc(Cl)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C20H17Cl2N7/c1-4-5-14-16-18(26-19(22)24-14)29(20(23)28(16)3)10-12-6-8-13(9-7-12)17-25-15(21)11-27(17)2/h6-9,11,23H,10H2,1-3H3/b23-20+
InChIKeyHBMLCVQMUSBAIS-BSYVCWPDSA-N
XLogP3.38
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine?
The IUPAC name of 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine (CID 165135056) is 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine.
What is the SMILES notation for 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine?
The canonical SMILES for 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine is [H]/N=c1\n(C)c2c(C#CC)nc(Cl)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1.
What is the InChIKey of 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine?
The InChIKey is HBMLCVQMUSBAIS-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H17Cl2N7/c1-4-5-14-16-18(26-19(22)24-14)29(20(23)28(16)3)10-12-6-8-13(9-7-12)17-25-15(21)11-27(17)2/h6-9,11,23H,10H2,1-3H3/b23-20+.
What are the key properties of 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine?
2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine has a molecular weight of 426.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine is sourced from PubChem (CID 165135056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).