N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide

C18H20N6O2 — CID 138516177

IUPACN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide
SMILESCC(=O)NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C18H20N6O2/c1-12(25)22-14-6-4-13(5-7-14)16-10-20-18(24-11-21-23-17(16)24)19-9-15-3-2-8-26-15/h2-4,8,10-11,14H,5-7,9H2,1H3,(H,19,20)(H,22,25)
InChIKeyADMVIJGJTMTYSJ-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.40
Rot. Bonds5

About N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide

N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide (PubChem CID 138516177) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide
PubChem CID138516177
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide
SMILESCC(=O)NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C18H20N6O2/c1-12(25)22-14-6-4-13(5-7-14)16-10-20-18(24-11-21-23-17(16)24)19-9-15-3-2-8-26-15/h2-4,8,10-11,14H,5-7,9H2,1H3,(H,19,20)(H,22,25)
InChIKeyADMVIJGJTMTYSJ-UHFFFAOYSA-N
XLogP2.40
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
Mre 3008-F20
CID 5310960
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
N-(2-(furan-2-yl)-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 11956193
9-Benzyl-5-((furan-2-ylmethyl)amino)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
CID 29111296
Eed226
CID 123132228
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 9801343
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 9929470
5-[[(4-Methoxyphenyl)amino]carbonyl]amino-8-ethyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
CID 9953799

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide (CID 138516177) is N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide is CC(=O)NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide?
The InChIKey is ADMVIJGJTMTYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12(25)22-14-6-4-13(5-7-14)16-10-20-18(24-11-21-23-17(16)24)19-9-15-3-2-8-26-15/h2-4,8,10-11,14H,5-7,9H2,1H3,(H,19,20)(H,22,25).
What are the key properties of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide?
N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide has a molecular weight of 352.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 138516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).