2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid

C12H9FN4O2 — CID 156877082

IUPAC2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
SMILESNc1ncnc2c1c1ccc(F)cc1n2CC(=O)O
InChIInChI=1S/C12H9FN4O2/c13-6-1-2-7-8(3-6)17(4-9(18)19)12-10(7)11(14)15-5-16-12/h1-3,5H,4H2,(H,18,19)(H2,14,15,16)
InChIKeyREICURQUCYAHCD-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.39
Rot. Bonds2

About 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid

2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid (PubChem CID 156877082) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
PubChem CID156877082
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
SMILESNc1ncnc2c1c1ccc(F)cc1n2CC(=O)O
InChIInChI=1S/C12H9FN4O2/c13-6-1-2-7-8(3-6)17(4-9(18)19)12-10(7)11(14)15-5-16-12/h1-3,5H,4H2,(H,18,19)(H2,14,15,16)
InChIKeyREICURQUCYAHCD-UHFFFAOYSA-N
XLogP1.39
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
CID 156876796
2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid
CID 156877028
2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid
CID 156876798
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
CID 175857527
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
CID 156877098
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid
CID 156876772
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
CID 166517846

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid (CID 156877082) is 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid is Nc1ncnc2c1c1ccc(F)cc1n2CC(=O)O.
What is the InChIKey of 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid?
The InChIKey is REICURQUCYAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-6-1-2-7-8(3-6)17(4-9(18)19)12-10(7)11(14)15-5-16-12/h1-3,5H,4H2,(H,18,19)(H2,14,15,16).
What are the key properties of 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid?
2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid has a molecular weight of 260.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid is sourced from PubChem (CID 156877082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).