[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid

C17H21ClN6O3 — CID 150830367

IUPAC[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
SMILESCC#CCn1c(N2CCCC(N(C)C(=O)O)C2)nc2nc(Cl)n(C)c(=O)c21
InChIInChI=1S/C17H21ClN6O3/c1-4-5-9-24-12-13(19-15(18)22(3)14(12)25)20-16(24)23-8-6-7-11(10-23)21(2)17(26)27/h11H,6-10H2,1-3H3,(H,26,27)
InChIKeyKLVOKZZDAVBNPR-UHFFFAOYSA-N
MW392.85 g/mol
LogP1.39
Rot. Bonds3

About [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid

[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid (PubChem CID 150830367) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
PubChem CID150830367
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
SMILESCC#CCn1c(N2CCCC(N(C)C(=O)O)C2)nc2nc(Cl)n(C)c(=O)c21
InChIInChI=1S/C17H21ClN6O3/c1-4-5-9-24-12-13(19-15(18)22(3)14(12)25)20-16(24)23-8-6-7-11(10-23)21(2)17(26)27/h11H,6-10H2,1-3H3,(H,26,27)
InChIKeyKLVOKZZDAVBNPR-UHFFFAOYSA-N
XLogP1.39
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 91466597
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
CID 141338121
7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351
7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638247

Frequently Asked Questions

What is the IUPAC name of [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid (CID 150830367) is [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid is CC#CCn1c(N2CCCC(N(C)C(=O)O)C2)nc2nc(Cl)n(C)c(=O)c21.
What is the InChIKey of [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid?
The InChIKey is KLVOKZZDAVBNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-4-5-9-24-12-13(19-15(18)22(3)14(12)25)20-16(24)23-8-6-7-11(10-23)21(2)17(26)27/h11H,6-10H2,1-3H3,(H,26,27).
What are the key properties of [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid?
[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid has a molecular weight of 392.85 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 150830367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).