6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine

C21H29N7 — CID 75201877

IUPAC6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine
SMILESCCN1CCC(Nc2cc(N(C)Cc3ccccc3)nn3c(C)nnc23)CC1
InChIInChI=1S/C21H29N7/c1-4-27-12-10-18(11-13-27)22-19-14-20(25-28-16(2)23-24-21(19)28)26(3)15-17-8-6-5-7-9-17/h5-9,14,18,22H,4,10-13,15H2,1-3H3
InChIKeyQBIPWAYUMTXEPI-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.97
Rot. Bonds6

About 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine

6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine (PubChem CID 75201877) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine.

Molecular Properties

Compound Name6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine
PubChem CID75201877
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine
SMILESCCN1CCC(Nc2cc(N(C)Cc3ccccc3)nn3c(C)nnc23)CC1
InChIInChI=1S/C21H29N7/c1-4-27-12-10-18(11-13-27)22-19-14-20(25-28-16(2)23-24-21(19)28)26(3)15-17-8-6-5-7-9-17/h5-9,14,18,22H,4,10-13,15H2,1-3H3
InChIKeyQBIPWAYUMTXEPI-UHFFFAOYSA-N
XLogP2.97
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine?
The IUPAC name of 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine (CID 75201877) is 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine.
What is the SMILES notation for 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine?
The canonical SMILES for 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine is CCN1CCC(Nc2cc(N(C)Cc3ccccc3)nn3c(C)nnc23)CC1.
What is the InChIKey of 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine?
The InChIKey is QBIPWAYUMTXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-4-27-12-10-18(11-13-27)22-19-14-20(25-28-16(2)23-24-21(19)28)26(3)15-17-8-6-5-7-9-17/h5-9,14,18,22H,4,10-13,15H2,1-3H3.
What are the key properties of 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine?
6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine has a molecular weight of 379.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-8-N-(1-ethylpiperidin-4-yl)-6-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6,8-diamine is sourced from PubChem (CID 75201877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).