N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H31N5O3 — CID 127032986

IUPACN-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12
InChIInChI=1S/C25H31N5O3/c1-2-3-4-7-29-15-19(23(32)30-24(29)26-21(28-30)20-6-5-8-33-20)22(31)27-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-6,8,15-18H,2-4,7,9-14H2,1H3,(H,27,31)
InChIKeyCHHUFFBCNAMVKC-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.04
Rot. Bonds7

About N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127032986) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127032986
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12
InChIInChI=1S/C25H31N5O3/c1-2-3-4-7-29-15-19(23(32)30-24(29)26-21(28-30)20-6-5-8-33-20)22(31)27-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-6,8,15-18H,2-4,7,9-14H2,1H3,(H,27,31)
InChIKeyCHHUFFBCNAMVKC-UHFFFAOYSA-N
XLogP4.04
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127032986) is N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12.
What is the InChIKey of N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CHHUFFBCNAMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-2-3-4-7-29-15-19(23(32)30-24(29)26-21(28-30)20-6-5-8-33-20)22(31)27-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-6,8,15-18H,2-4,7,9-14H2,1H3,(H,27,31).
What are the key properties of N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(furan-2-yl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127032986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).