2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid

C19H15ClFN5O4 — CID 68828485

IUPAC2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid
SMILESCn1c(=O)c2c(nc(-c3cccn3C(=O)O)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C19H15ClFN5O4/c1-23-16-14(17(27)24(2)18(23)28)26(9-10-11(20)5-3-6-12(10)21)15(22-16)13-7-4-8-25(13)19(29)30/h3-8H,9H2,1-2H3,(H,29,30)
InChIKeyAVUSNIQZRFQZAU-UHFFFAOYSA-N
MW431.81 g/mol
LogP2.27
Rot. Bonds3

About 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid

2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid (PubChem CID 68828485) has the molecular formula C19H15ClFN5O4 and a molecular weight of 431.81 g/mol. Its IUPAC name is 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid
PubChem CID68828485
Molecular FormulaC19H15ClFN5O4
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid
SMILESCn1c(=O)c2c(nc(-c3cccn3C(=O)O)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C19H15ClFN5O4/c1-23-16-14(17(27)24(2)18(23)28)26(9-10-11(20)5-3-6-12(10)21)15(22-16)13-7-4-8-25(13)19(29)30/h3-8H,9H2,1-2H3,(H,29,30)
InChIKeyAVUSNIQZRFQZAU-UHFFFAOYSA-N
XLogP2.27
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid?
The IUPAC name of 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid (CID 68828485) is 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid?
The canonical SMILES for 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid is Cn1c(=O)c2c(nc(-c3cccn3C(=O)O)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid?
The InChIKey is AVUSNIQZRFQZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O4/c1-23-16-14(17(27)24(2)18(23)28)26(9-10-11(20)5-3-6-12(10)21)15(22-16)13-7-4-8-25(13)19(29)30/h3-8H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid?
2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid has a molecular weight of 431.81 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid is sourced from PubChem (CID 68828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).