2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C17H30N8O — CID 24507462

IUPAC2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCN(Cc3nc(N)nc(N)n3)CC2)C1
InChIInChI=1S/C17H30N8O/c1-12-7-13(2)9-25(8-12)15(26)11-24-5-3-23(4-6-24)10-14-20-16(18)22-17(19)21-14/h12-13H,3-11H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyCZKLNDNSUSPPDS-UHFFFAOYSA-N
MW362.48 g/mol
LogP-0.34
Rot. Bonds4

About 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 24507462) has the molecular formula C17H30N8O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID24507462
Molecular FormulaC17H30N8O
Molecular Weight362.48 g/mol
Exact Mass362.25
IUPAC Name2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCN(Cc3nc(N)nc(N)n3)CC2)C1
InChIInChI=1S/C17H30N8O/c1-12-7-13(2)9-25(8-12)15(26)11-24-5-3-23(4-6-24)10-14-20-16(18)22-17(19)21-14/h12-13H,3-11H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyCZKLNDNSUSPPDS-UHFFFAOYSA-N
XLogP-0.34
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 24507462) is 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CN2CCN(Cc3nc(N)nc(N)n3)CC2)C1.
What is the InChIKey of 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is CZKLNDNSUSPPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O/c1-12-7-13(2)9-25(8-12)15(26)11-24-5-3-23(4-6-24)10-14-20-16(18)22-17(19)21-14/h12-13H,3-11H2,1-2H3,(H4,18,19,20,21,22).
What are the key properties of 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 362.48 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 24507462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).