tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane

C24H40N6O4 — CID 164595496

IUPACtert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
SMILESCC.CC.CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H28N6O4.2C2H6/c1-6-7-11-26-14-15(24(5)18(28)23-16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4;2*1-2/h13H,8-12H2,1-5H3,(H,21,29)(H,23,27,28);2*1-2H3
InChIKeySKMJECNHYZOAFA-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane

tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane (PubChem CID 164595496) has the molecular formula C24H40N6O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
PubChem CID164595496
Molecular FormulaC24H40N6O4
Molecular Weight476.62 g/mol
Exact Mass476.31
IUPAC Nametert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
SMILESCC.CC.CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H28N6O4.2C2H6/c1-6-7-11-26-14-15(24(5)18(28)23-16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4;2*1-2/h13H,8-12H2,1-5H3,(H,21,29)(H,23,27,28);2*1-2H3
InChIKeySKMJECNHYZOAFA-UHFFFAOYSA-N
XLogP2.99
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
CID 141338121
tert-butyl N-[1-(1-but-2-ynyl-5-methyl-4,7-dioxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
CID 69199608
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
[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-[1-[7-but-2-ynyl-1-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753409
tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754310
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753277
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-[(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-[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-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane (CID 164595496) is tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane is CC.CC.CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane?
The InChIKey is SKMJECNHYZOAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4.2C2H6/c1-6-7-11-26-14-15(24(5)18(28)23-16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4;2*1-2/h13H,8-12H2,1-5H3,(H,21,29)(H,23,27,28);2*1-2H3.
What are the key properties of tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane?
tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane has a molecular weight of 476.62 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane is sourced from PubChem (CID 164595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).