N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C16H21N5O2 — CID 2138499

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCC3=CCCCC3)cnc21
InChIInChI=1S/C16H21N5O2/c1-20-15-13(9-19-20)16(23)21(11-18-15)10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22)
InChIKeyXRLXSQSZHNZZMU-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.14
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 2138499) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID2138499
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCC3=CCCCC3)cnc21
InChIInChI=1S/C16H21N5O2/c1-20-15-13(9-19-20)16(23)21(11-18-15)10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22)
InChIKeyXRLXSQSZHNZZMU-UHFFFAOYSA-N
XLogP1.14
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883136
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22334914
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104441
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4578653
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51202556
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
N-[(4-chlorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 25399300
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23826961
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 39947293

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 2138499) is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is Cn1ncc2c(=O)n(CC(=O)NCCC3=CCCCC3)cnc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is XRLXSQSZHNZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-20-15-13(9-19-20)16(23)21(11-18-15)10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 315.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 2138499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).