5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C21H25N9O — CID 69436901

IUPAC5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCc1ccnc(C)c1CN1CCCC1CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C21H25N9O/c1-13-7-8-23-14(2)16(13)12-29-9-3-5-15(29)11-24-20-26-19(22)30-21(27-20)25-18(28-30)17-6-4-10-31-17/h4,6-8,10,15H,3,5,9,11-12H2,1-2H3,(H3,22,24,25,26,27,28)
InChIKeyAWEDWGGDWXZVEX-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.45
Rot. Bonds6

About 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 69436901) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID69436901
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCc1ccnc(C)c1CN1CCCC1CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C21H25N9O/c1-13-7-8-23-14(2)16(13)12-29-9-3-5-15(29)11-24-20-26-19(22)30-21(27-20)25-18(28-30)17-6-4-10-31-17/h4,6-8,10,15H,3,5,9,11-12H2,1-2H3,(H3,22,24,25,26,27,28)
InChIKeyAWEDWGGDWXZVEX-UHFFFAOYSA-N
XLogP2.45
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 69436901) is 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Cc1ccnc(C)c1CN1CCCC1CNc1nc(N)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is AWEDWGGDWXZVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-13-7-8-23-14(2)16(13)12-29-9-3-5-15(29)11-24-20-26-19(22)30-21(27-20)25-18(28-30)17-6-4-10-31-17/h4,6-8,10,15H,3,5,9,11-12H2,1-2H3,(H3,22,24,25,26,27,28).
What are the key properties of 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 419.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[1-[(2,4-dimethyl-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 69436901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).