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

C21H24N8O — CID 11407041

IUPAC2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIInChI=1S/C21H24N8O/c1-14-5-2-6-15(11-14)13-28-9-3-7-16(28)12-23-20-25-19(22)29-21(26-20)24-18(27-29)17-8-4-10-30-17/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3,(H3,22,23,24,25,26,27)/t16-/m1/s1
InChIKeyPKUQMLGBAYULCZ-MRXNPFEDSA-N
MW404.48 g/mol
LogP2.75
Rot. Bonds6

About 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 11407041) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID11407041
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIInChI=1S/C21H24N8O/c1-14-5-2-6-15(11-14)13-28-9-3-7-16(28)12-23-20-25-19(22)29-21(26-20)24-18(27-29)17-8-4-10-30-17/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3,(H3,22,23,24,25,26,27)/t16-/m1/s1
InChIKeyPKUQMLGBAYULCZ-MRXNPFEDSA-N
XLogP2.75
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11407041) is 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Cc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1.
What is the InChIKey of 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is PKUQMLGBAYULCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N8O/c1-14-5-2-6-15(11-14)13-28-9-3-7-16(28)12-23-20-25-19(22)29-21(26-20)24-18(27-29)17-8-4-10-30-17/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3,(H3,22,23,24,25,26,27)/t16-/m1/s1.
What are the key properties of 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 404.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-N-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 11407041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).