tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate

C21H25FN6O3 — CID 90358944

IUPACtert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)28-17-16(25-19(28)29)12-23-18(26-17)24-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,25,29)(H,23,24,26)
InChIKeyVKUVEJXRDLXEJA-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate (PubChem CID 90358944) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
PubChem CID90358944
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Nametert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)28-17-16(25-19(28)29)12-23-18(26-17)24-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,25,29)(H,23,24,26)
InChIKeyVKUVEJXRDLXEJA-UHFFFAOYSA-N
XLogP3.57
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
ethyl 4-[5-(methylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 90125332
tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 175983867
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate (CID 90358944) is tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The InChIKey is VKUVEJXRDLXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)28-17-16(25-19(28)29)12-23-18(26-17)24-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,25,29)(H,23,24,26).
What are the key properties of tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90358944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).