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

C19H21N9O — CID 11349851

IUPAC2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H21N9O/c20-17-24-18(25-19-23-16(26-28(17)19)15-4-2-10-29-15)22-11-14-3-1-9-27(14)12-13-5-7-21-8-6-13/h2,4-8,10,14H,1,3,9,11-12H2,(H3,20,22,23,24,25,26)/t14-/m1/s1
InChIKeyYSDGVBNGJOCFJC-CQSZACIVSA-N
MW391.44 g/mol
LogP1.83
Rot. Bonds6

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

2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 11349851) has the molecular formula C19H21N9O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID11349851
Molecular FormulaC19H21N9O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H21N9O/c20-17-24-18(25-19-23-16(26-28(17)19)15-4-2-10-29-15)22-11-14-3-1-9-27(14)12-13-5-7-21-8-6-13/h2,4-8,10,14H,1,3,9,11-12H2,(H3,20,22,23,24,25,26)/t14-/m1/s1
InChIKeyYSDGVBNGJOCFJC-CQSZACIVSA-N
XLogP1.83
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11349851) is 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is YSDGVBNGJOCFJC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N9O/c20-17-24-18(25-19-23-16(26-28(17)19)15-4-2-10-29-15)22-11-14-3-1-9-27(14)12-13-5-7-21-8-6-13/h2,4-8,10,14H,1,3,9,11-12H2,(H3,20,22,23,24,25,26)/t14-/m1/s1.
What are the key properties of 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 391.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 11349851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).