3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H19N9 — CID 154772477

IUPAC3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCc1c[nH]c2ncnc(NCc3nnc4ccc(N(C)C)nn34)c12
InChIInChI=1S/C16H19N9/c1-4-10-7-17-15-14(10)16(20-9-19-15)18-8-13-22-21-11-5-6-12(24(2)3)23-25(11)13/h5-7,9H,4,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyCUUHOVAAETURME-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.64
Rot. Bonds5

About 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 154772477) has the molecular formula C16H19N9 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID154772477
Molecular FormulaC16H19N9
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCc1c[nH]c2ncnc(NCc3nnc4ccc(N(C)C)nn34)c12
InChIInChI=1S/C16H19N9/c1-4-10-7-17-15-14(10)16(20-9-19-15)18-8-13-22-21-11-5-6-12(24(2)3)23-25(11)13/h5-7,9H,4,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyCUUHOVAAETURME-UHFFFAOYSA-N
XLogP1.64
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 154772477) is 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCc1c[nH]c2ncnc(NCc3nnc4ccc(N(C)C)nn34)c12.
What is the InChIKey of 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is CUUHOVAAETURME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9/c1-4-10-7-17-15-14(10)16(20-9-19-15)18-8-13-22-21-11-5-6-12(24(2)3)23-25(11)13/h5-7,9H,4,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 337.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 154772477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).