ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate

C21H21FN6O3 — CID 142715338

IUPACethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CCCCC1
InChIInChI=1S/C21H21FN6O3/c1-2-31-19(29)21(8-4-3-5-9-21)28-18-14(25-20(28)30)10-24-17(26-18)15-11-23-16-7-6-13(22)12-27(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,30)
InChIKeyPDVLORNQLYJMMQ-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.80
Rot. Bonds4

About ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate

ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate (PubChem CID 142715338) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate
PubChem CID142715338
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CCCCC1
InChIInChI=1S/C21H21FN6O3/c1-2-31-19(29)21(8-4-3-5-9-21)28-18-14(25-20(28)30)10-24-17(26-18)15-11-23-16-7-6-13(22)12-27(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,30)
InChIKeyPDVLORNQLYJMMQ-UHFFFAOYSA-N
XLogP2.80
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Gsk-3494245
CID 126571915
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
CID 10597960
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one
CID 54766726
9-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 54767039
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(4-hydroxy-4-methylcyclohexyl)-7H-purin-8-one
CID 56591428
N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide
CID 57392739
Morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
CID 57398024
N-[4-fluoro-3-[3-(2-methylmorpholin-4-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]pyrrolidine-1-carboxamide
CID 126571928
N-[3-[3-(3,3-dimethylmorpholin-4-yl)imidazo[1,2-a]pyrimidin-7-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 126591946

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate (CID 142715338) is ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate is CCOC(=O)C1(n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CCCCC1.
What is the InChIKey of ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate?
The InChIKey is PDVLORNQLYJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-2-31-19(29)21(8-4-3-5-9-21)28-18-14(25-20(28)30)10-24-17(26-18)15-11-23-16-7-6-13(22)12-27(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,30).
What are the key properties of ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate?
ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142715338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).