3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid

C24H17FN4O2 — CID 25109085

IUPAC3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1
InChIInChI=1S/C24H17FN4O2/c25-18-8-4-3-7-17(18)22-21-16-6-2-1-5-14(16)9-10-19(21)29(23(22)24(30)31)12-15-11-20(26)28-13-27-15/h1-11,13H,12H2,(H,30,31)(H2,26,27,28)
InChIKeyMCTKFKIDNPFDMV-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.72
Rot. Bonds4

About 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid

3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid (PubChem CID 25109085) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
PubChem CID25109085
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1
InChIInChI=1S/C24H17FN4O2/c25-18-8-4-3-7-17(18)22-21-16-6-2-1-5-14(16)9-10-19(21)29(23(22)24(30)31)12-15-11-20(26)28-13-27-15/h1-11,13H,12H2,(H,30,31)(H2,26,27,28)
InChIKeyMCTKFKIDNPFDMV-UHFFFAOYSA-N
XLogP4.72
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid?
The IUPAC name of 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid (CID 25109085) is 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid?
The canonical SMILES for 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1.
What is the InChIKey of 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid?
The InChIKey is MCTKFKIDNPFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c25-18-8-4-3-7-17(18)22-21-16-6-2-1-5-14(16)9-10-19(21)29(23(22)24(30)31)12-15-11-20(26)28-13-27-15/h1-11,13H,12H2,(H,30,31)(H2,26,27,28).
What are the key properties of 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid?
3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopyrimidin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid is sourced from PubChem (CID 25109085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).