3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine

C21H23N9 — CID 10237678

IUPAC3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1
InChIInChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-9-7-29(8-10-30)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-6,11H,7-10,12-13H2,(H4,22,23,25,26,28)
InChIKeySATYBAVYGUXQNB-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.45
Rot. Bonds4

About 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine

3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (PubChem CID 10237678) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine.

Molecular Properties

Compound Name3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
PubChem CID10237678
Molecular FormulaC21H23N9
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1
InChIInChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-9-7-29(8-10-30)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-6,11H,7-10,12-13H2,(H4,22,23,25,26,28)
InChIKeySATYBAVYGUXQNB-UHFFFAOYSA-N
XLogP1.45
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The IUPAC name of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (CID 10237678) is 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine.
What is the SMILES notation for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The canonical SMILES for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is Nc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1.
What is the InChIKey of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The InChIKey is SATYBAVYGUXQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-9-7-29(8-10-30)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-6,11H,7-10,12-13H2,(H4,22,23,25,26,28).
What are the key properties of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine has a molecular weight of 401.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is sourced from PubChem (CID 10237678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).