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

C21H23N9 — CID 10150793

IUPAC3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4cccc5ccccc45)CC3)nnc2n1
InChIInChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-10-8-29(9-11-30)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H4,22,23,25,26,28)
InChIKeyWKSHXOLOZIUZTA-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.45
Rot. Bonds4

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

3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (PubChem CID 10150793) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine.

Molecular Properties

Compound Name3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
PubChem CID10150793
Molecular FormulaC21H23N9
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILESNc1nc(N)c2nc(CN3CCN(Cc4cccc5ccccc45)CC3)nnc2n1
InChIInChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-10-8-29(9-11-30)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H4,22,23,25,26,28)
InChIKeyWKSHXOLOZIUZTA-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-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine with MolForge

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Related Compounds

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CID 655857
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CID 9867205
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CID 10172292
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CID 10237678
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CID 457366
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CID 516614
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CID 11850149
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The IUPAC name of 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine (CID 10150793) is 3-[[4-(naphthalen-1-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-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The canonical SMILES for 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is Nc1nc(N)c2nc(CN3CCN(Cc4cccc5ccccc45)CC3)nnc2n1.
What is the InChIKey of 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
The InChIKey is WKSHXOLOZIUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c22-19-18-20(26-21(23)25-19)28-27-17(24-18)13-30-10-8-29(9-11-30)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H4,22,23,25,26,28).
What are the key properties of 3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine?
3-[[4-(naphthalen-1-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-1-ylmethyl)piperazin-1-yl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine is sourced from PubChem (CID 10150793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).