5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C18H17Cl2N9O — CID 11224613

IUPAC5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)ccnc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C18H17Cl2N9O/c19-12-3-4-22-14(20)11(12)10-27-5-7-28(8-6-27)17-24-16(21)29-18(25-17)23-15(26-29)13-2-1-9-30-13/h1-4,9H,5-8,10H2,(H2,21,23,24,25,26)
InChIKeyYXEGNERUPOXDCE-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.39
Rot. Bonds4

About 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11224613) has the molecular formula C18H17Cl2N9O and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11224613
Molecular FormulaC18H17Cl2N9O
Molecular Weight446.30 g/mol
Exact Mass445.09
IUPAC Name5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)ccnc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C18H17Cl2N9O/c19-12-3-4-22-14(20)11(12)10-27-5-7-28(8-6-27)17-24-16(21)29-18(25-17)23-15(26-29)13-2-1-9-30-13/h1-4,9H,5-8,10H2,(H2,21,23,24,25,26)
InChIKeyYXEGNERUPOXDCE-UHFFFAOYSA-N
XLogP2.39
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Related Compounds

5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11177363
2-(furan-2-yl)-5-[4-[(2,3,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11774744
2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;hydrochloride
CID 11408706
5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11751888
2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 69432652
5-[3-[[4-(4-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210507
5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210560
[8-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-1,2,3,4,6,7,9,9a-octahydropyrazino[1,2-a][1,3]azarsinin-3-yl]methanol
CID 173102707
7-(4-benzylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002420
methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
CID 51051035
6-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 69312242
2-(furan-2-yl)-5-[(3R)-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210655

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11224613) is 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN(Cc3c(Cl)ccnc3Cl)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is YXEGNERUPOXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N9O/c19-12-3-4-22-14(20)11(12)10-27-5-7-28(8-6-27)17-24-16(21)29-18(25-17)23-15(26-29)13-2-1-9-30-13/h1-4,9H,5-8,10H2,(H2,21,23,24,25,26).
What are the key properties of 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 446.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11224613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).