tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C25H33FN6O4 — CID 142901087

IUPACtert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(F)cc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H33FN6O4/c1-15-9-10-17(26)12-16(15)13-32-19-20(29(5)24(35)30(6)21(19)33)28-22(32)31-11-7-8-18(14-31)27-23(34)36-25(2,3)4/h9-10,12,18H,7-8,11,13-14H2,1-6H3,(H,27,34)
InChIKeyHGQYAZOSQAVGKW-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 142901087) has the molecular formula C25H33FN6O4 and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID142901087
Molecular FormulaC25H33FN6O4
Molecular Weight500.58 g/mol
Exact Mass500.25
IUPAC Nametert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(F)cc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H33FN6O4/c1-15-9-10-17(26)12-16(15)13-32-19-20(29(5)24(35)30(6)21(19)33)28-22(32)31-11-7-8-18(14-31)27-23(34)36-25(2,3)4/h9-10,12,18H,7-8,11,13-14H2,1-6H3,(H,27,34)
InChIKeyHGQYAZOSQAVGKW-UHFFFAOYSA-N
XLogP2.42
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68859854
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 91148907
tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754305
tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 166972721
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
CID 58328539
tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
CID 58874218
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
tert-butyl N-[1-[1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753829
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66723979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 142901087) is tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is Cc1ccc(F)cc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is HGQYAZOSQAVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O4/c1-15-9-10-17(26)12-16(15)13-32-19-20(29(5)24(35)30(6)21(19)33)28-22(32)31-11-7-8-18(14-31)27-23(34)36-25(2,3)4/h9-10,12,18H,7-8,11,13-14H2,1-6H3,(H,27,34).
What are the key properties of tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 142901087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).