2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

C23H23FN6O3 — CID 123947019

IUPAC2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESCNCc1nc2ncc(C)cn2c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C23H23FN6O3/c1-12-8-28-23-29-18(10-26-3)20(30(23)11-12)14-6-19(21(25)27-9-14)33-13(2)17-7-15(24)4-5-16(17)22(31)32/h4-9,11,13,26H,10H2,1-3H3,(H2,25,27)(H,31,32)
InChIKeyLRKHBRLWAKFWTG-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (PubChem CID 123947019) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
PubChem CID123947019
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESCNCc1nc2ncc(C)cn2c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C23H23FN6O3/c1-12-8-28-23-29-18(10-26-3)20(30(23)11-12)14-6-19(21(25)27-9-14)33-13(2)17-7-15(24)4-5-16(17)22(31)32/h4-9,11,13,26H,10H2,1-3H3,(H2,25,27)(H,31,32)
InChIKeyLRKHBRLWAKFWTG-UHFFFAOYSA-N
XLogP3.38
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123825714
2-[(1R)-1-[(2-amino-5-methyl-3-pyridinyl)oxy]ethyl]-N-[[5-cyano-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 163416145
4-[[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]piperidin-4-ol
CID 58659124
methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate
CID 123453476
2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid
CID 123890778
2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
CID 149091650
S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
CID 157326571
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine
CID 157493261
4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
CID 123701190
5-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 118265858
tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171094194

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (CID 123947019) is 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is CNCc1nc2ncc(C)cn2c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The InChIKey is LRKHBRLWAKFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-12-8-28-23-29-18(10-26-3)20(30(23)11-12)14-6-19(21(25)27-9-14)33-13(2)17-7-15(24)4-5-16(17)22(31)32/h4-9,11,13,26H,10H2,1-3H3,(H2,25,27)(H,31,32).
What are the key properties of 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid has a molecular weight of 450.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 123947019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).