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

C25H19FN4O2 — CID 163925832

IUPAC1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid
SMILESCNc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1
InChIInChI=1S/C25H19FN4O2/c1-27-21-12-16(28-14-29-21)13-30-20-11-10-15-6-2-3-7-17(15)22(20)23(24(30)25(31)32)18-8-4-5-9-19(18)26/h2-12,14H,13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyREJXHUQITJNJST-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.18
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid (PubChem CID 163925832) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid
PubChem CID163925832
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid
SMILESCNc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1
InChIInChI=1S/C25H19FN4O2/c1-27-21-12-16(28-14-29-21)13-30-20-11-10-15-6-2-3-7-17(15)22(20)23(24(30)25(31)32)18-8-4-5-9-19(18)26/h2-12,14H,13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyREJXHUQITJNJST-UHFFFAOYSA-N
XLogP5.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid (CID 163925832) is 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid is CNc1cc(Cn2c(C(=O)O)c(-c3ccccc3F)c3c4ccccc4ccc32)ncn1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid?
The InChIKey is REJXHUQITJNJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-27-21-12-16(28-14-29-21)13-30-20-11-10-15-6-2-3-7-17(15)22(20)23(24(30)25(31)32)18-8-4-5-9-19(18)26/h2-12,14H,13H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid?
1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid has a molecular weight of 426.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]benzo[e]indole-2-carboxylic acid is sourced from PubChem (CID 163925832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).